4-(氯磺酰)异氰酸苯酯 | 6752-38-1

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-(氯磺酰)异氰酸苯酯
• 中文别名: 4-氯磺酰基异氰酸苯酯；4-异氰酸苯磺酰氯
• 英文名称: 4-chlorosulfonylbenzene isocyanate
• 英文别名: 4-(chlorosulfonyl)phenyl isocyanate；4-isocyanatobenzenesulfonyl chloride
• CAS: 6752-38-1
• 化学式: C₇H₄ClNO₃S
• mdl: MFCD00007443
• 分子量: 217.633
• InChiKey: PUXGCFRABSKGED-UHFFFAOYSA-N

物化性质

• 熔点：
  55-58 °C (lit.)
• 沸点：
  130 °C/1 mmHg (lit.)
• 密度：
  1.3864 (rough estimate)
• 稳定性/保质期：
  避免强氧化剂：

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  72
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  8
• 海关编码：
  2929109000
• 包装等级：
  III
• WGK Germany：
  3
• 危险品运输编号：
  UN 3261 8/PG 2
• 储存条件：
  请将药品存放在密闭、阴凉干燥的地方。

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 4-(Chlorosulfonyl)phenyl isocyanate
CAS-No. : 6752-38-1
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Skin corrosion (Category 1B)
Respiratory sensitization (Category 1)
Skin sensitization (Category 1)
Specific target organ toxicity - single exposure (Category 3)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Causes burns. Irritating to eyes and respiratory system. May cause sensitization by inhalation and skin
contact.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Danger
Hazard statement(s)
H314 Causes severe skin burns and eye damage.
H317 May cause an allergic skin reaction.
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled.
H335 May cause respiratory irritation.
Precautionary statement(s)
P261 Avoid breathing dust.
P280 Wear protective gloves/ protective clothing/ eye protection/ face
protection.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
P310 Immediately call a POISON CENTER or doctor/ physician.
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R34 Causes burns.
R36/37 Irritating to eyes and respiratory system.
R42/43 May cause sensitization by inhalation and skin contact.
S-phrase(s)
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
S27 Take off immediately all contaminated clothing.
S28 After contact with skin, wash immediately with plenty of water.
S36/37/39 Wear suitable protective clothing, gloves and eye/face protection.
S45 In case of accident or if you feel unwell, seek medical advice immediately
(show the label where possible).
Other hazards
Lachrymator.

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Synonyms : 4-Isocyanatobenzenesulfonyl chloride
Formula : C7H4ClNO3S
Molecular Weight : 217,63 g/mol
Component Concentration
p-Isocyanatobenzenesulphonyl chloride
CAS-No. 6752-38-1 -
EC-No. 229-812-5

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Section 4. FIRST AID MEASURES
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Take off contaminated clothing and shoes immediately. Wash off with soap and plenty of water. Consult a
physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Do NOT induce vomiting. Never give anything by mouth to an unconscious person. Rinse mouth with
water. Consult a physician.
Most important symptoms and effects, both acute and delayed
Material is extremely destructive to tissue of the mucous membranes and upper respiratory tract, eyes, and
skin., spasm, inflammation and edema of the larynx, spasm, inflammation and edema of the bronchi,
pneumonitis, pulmonary edema, burning sensation, Cough, wheezing, laryngitis, Shortness of breath,
Headache, Nausea
Indication of any immediate medical attention and special treatment needed
no data available

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Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, nitrogen oxides (NOx), Sulphur oxides, Hydrogen chloride gas
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Moisture sensitive.
Specific end use(s)
no data available

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Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Face shield and safety glasses Use equipment for eye protection tested and approved under
appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
respirator type N100 (US) or type P3 (EN 143) respirator cartridges as a backup to engineering
controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use
respirators and components tested and approved under appropriate government standards such
as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: powder
Colour: white
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 55 - 58 °C - lit.
point
f) Initial boiling point and 130 °C at 1 hPa - lit.
boiling range
g) Flash point no data available
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Auto-ignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Inhalation: no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
Prolonged or repeated exposure may cause allergic reactions in certain sensitive individuals.
May cause allergic respiratory and skin reactions
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
Inhalation - May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. Material is extremely destructive to the tissue of
the mucous membranes and upper respiratory tract. Causes respiratory
tract irritation.
Ingestion May be harmful if swallowed. Causes burns.
Skin May be harmful if absorbed through skin. Causes skin burns.
Eyes
Causes eye burns.
Signs and Symptoms of Exposure
Material is extremely destructive to tissue of the mucous membranes and upper respiratory tract, eyes, and
skin., spasm, inflammation and edema of the larynx, spasm, inflammation and edema of the bronchi,
pneumonitis, pulmonary edema, burning sensation, Cough, wheezing, laryngitis, Shortness of breath,
Headache, Nausea
Additional Information
RTECS: Not available

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Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Dissolve or mix the material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: 3261 IMDG: 3261 IATA: 3261
UN proper shipping name
ADR/RID: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S. (p-Isocyanatobenzenesulphonyl chloride)
IMDG: CORROSIVE SOLID, ACIDIC, ORGANIC, N.O.S. (p-Isocyanatobenzenesulphonyl chloride)
IATA: Corrosive solid, acidic, organic, n.o.s. (p-Isocyanatobenzenesulphonyl chloride)
Transport hazard class(es)
ADR/RID: 8 IMDG: 8 IATA: 8
Packaging group
ADR/RID: II IMDG: II IATA: II
Environmental hazards
ADR/RID: no IMDG Marine Pollutant: no IATA: no
Special precautions for user
no data available

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SECTION 15 - REGULATORY INFORMATION
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-(氯磺酰)异氰酸苯酯 在 N-甲基吗啉 、 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 反应 1.5h， 生成 (R)-3-(1H-Indol-3-yl)-2-[4-(3-phenyl-ureido)-benzenesulfonylamino]-propionic acid
  参考文献：
  名称：

  Highly Selective and Orally Active Inhibitors of Type IV Collagenase (MMP-9 and MMP-2):  N-Sulfonylamino Acid Derivatives

  摘要：

  Various N-sulfonylamino acid derivatives were synthesized and evaluated for their in vitro and in vivo activities to inhibit type IV collagenase (MMP-9 and MMP-2). When the amino acid residue and the sulfonamide moiety were modified, their inhibitory activities were greatly affected by the structure of the sulfonamide moiety. A series of aryl sulfonamide derivatives containing biaryl, tetrazole, amide, and triple bond were found to be potent and highly selective inhibitors of MMP-9 and MMP-2 In addition, these compounds were orally active in animal models of tumor growth and metastasis. These results revealed the potential of the N-sulfonylamino acid derivatives as a new type of candidate drug for the treatment of cancer.

  DOI：

  10.1021/jm9707582
• 作为产物：
  描述：

  光气 、 对氨基苯磺酸 以 N,N-二甲基甲酰胺 、 邻二氯苯 为溶剂， 以70%的产率得到4-(氯磺酰)异氰酸苯酯
  参考文献：
  名称：

  Practical chemoenzymatic synthesis of a 3-pyridylethanolamino β3 adrenergic receptor agonist

  摘要：

  A chemoenzymatic synthesis of beta(3) agonist 1 suitable for large scale preparation is described. The key chiral 3-pyridylethanolamine intermediate (R)-7 was prepared via an improved Neber rearrangement and a yeast-mediated asymmetric reduction. The tetrazolone fragment of the molecule was constructed via a dipolar cycloaddition between 1-(cyclopentyl)-3-propylazide and p-chlorosulfonyl phenylisocyanate. Sulfonamide coupling of these two intermediates under Shotten-Baumann conditions, followed by a borane reduction of the amide afforded 1 in 20-32% overall yield from 3-acetylpyridine, (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(99)01353-2
• 作为试剂：
  描述：

  (S)-3-(3,3-dimethyl-2-butanone)-5-hydroxymethyl-2-oxazolidinone 在 吡啶 、 4-(氯磺酰)异氰酸苯酯 作用下， 生成 (S)-3-(3,3-dimethyl-2-butone)-5-(4-isocyanobenzenesulfonyloxymethyl)-2-oxazolidinone
  参考文献：
  名称：

  [EN] PROCESS FOR THE PREPARATION OF OXAZOLIDINONES AND METHOD OF USE THEREOF
  [FR] PROCEDE POUR L'ELABORATION D'OXAZOLIDINONES ET PROCEDE D'UTILISATION CORRESPONDANT

  摘要：

  公开号：

  WO2003106413A3

文献信息

• [EN] DIHYDROBENZOPYRAN, THIOCHROMAN, TETRAHYDROQUINOLEINE AND TETRAHYDRONAPHTALENE DERIVATIVES AND THEIR USE IN ANTICANCER THERAPY<br/>[FR] DÉRIVÉS DE DIHYDROBENZOPYRANE, DE THIOCHROMANE, DE TÉTRAHYDROQUINOLÉINE ET DE TÉTRAHYDRONAPHTALÈNE ET LEUR UTILISATION DANS LA THÉRAPIE ANTICANCÉREUSE
  申请人：UNIV LIEGE

  公开号：WO2012107262A1

  公开（公告）日：2012-08-16

  New dihydrobenzopyran, thiochroman, tetrahydroquinoleine and tetrahydronaphthalene derivatives and their use in anti-cancer therapy with the general formula (I).

  新的二氢苯并吡喃、硫代色满、四氢喹啉和四氢萘衍生物及其在抗癌疗法中的应用，其一般公式为（I）。
• [EN] HYDROXYMETHYL PYRROLIDINES AS BETA 3 ADRENERGIC RECEPTOR AGONISTS<br/>[FR] HYDROXYMÉTHYLPYRROLIDINES EN TANT QU'AGONISTES DE RÉCEPTEUR BÊTA-3-ADRÉNERGIQUE
  申请人：MERCK & CO INC

  公开号：WO2009123870A1

  公开（公告）日：2009-10-08

  The present invention provides compounds of Formula I, pharmaceutical compositions thereof, and method of using the same in the treatment or prevention of diseases mediated by the activation of β3-adrenoceptor.

  本发明提供了式I的化合物，其药物组成物以及使用该化合物在治疗或预防由β3-肾上腺素受体激活介导的疾病的方法。
• Sulfonyl-phenyl-ureido benzamidines
  作者：Johann Leban、Stefano Pegoraro、Matthias Dormeyer、Michael Lanzer、Andrea Aschenbrenner、Bernd Kramer

  DOI：10.1016/j.bmcl.2004.01.083

  日期：2004.4

  yielded a series of biphenyl urea compounds. These were chemically optimized to a new structural class of potent antimalarial agents. The compounds did not inhibit plasmodium LDH enough to fully explain their potency. Therefore we conclude that an unknown mode of action may be the cause of the antimalarial activity.

  使用4SCan技术通过高效率的计算机筛选，将虚拟文库筛选到恶性疟原虫乳酸脱氢酶（LDH）的结构中，得到了一系列联苯脲化合物。这些经过化学优化，形成了新的有效抗疟药结构类别。该化合物不能充分抑制疟原虫LDH，不能充分说明其效力。因此，我们得出结论，未知的作用方式可能是抗疟疾活动的原因。
• Arylchalcogenoarylalkyl-substituted imidazolidine-2,4-diones, process for preparation thereof, medicaments comprising these compounds and use thereof
  申请人：JAEHNE Gerhard

  公开号：US20110053947A1

  公开（公告）日：2011-03-03

  The invention relates to compounds of formula (I) wherein the groups R and R′, A, D, E, G, L, p and R1 to R10 have the stated meanings and to their physiologically compatible salts. Said compounds are suitable, for example, as anti-obesity drugs.

  本发明涉及具有公式（I）的化合物，其中R和R'、A、D、E、G、L、p以及R1至R10具有所述含义，以及它们的生理相容性盐。所述化合物例如可作为抗肥胖药物使用。
• Compounds for the treatment of protozoal diseases
  申请人：——

  公开号：US20030119876A1

  公开（公告）日：2003-06-26

  The invention relates to new diphenylurea having the formula (I) 1 or a salt thereof, where Y is C═O, C═S, C═NH, (C═O) 2 or SO 2 ; and to processes for the preparation of these compounds and to their use in the treatment of protozoal diseases and to diseases where the inhibition of intracellular protein-degradation pathways is of benefit.

  这项发明涉及具有化学式(I)的新二苯基脲或其盐， 其中 Y为C═O、C═S、C═NH、(C═O) 2 或SO 2 ； 以及制备这些化合物的方法，以及它们在原生动物疾病治疗和抑制细胞内蛋白降解途径对益处的疾病中的用途。