5-氟-2-巯基苄醇 | 870703-84-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯硫酚类
• 中文名称: 5-氟-2-巯基苄醇
• 中文别名: 5-氟-2-巯基苯甲基醇；5-氟-2-巯基苯甲醇
• 英文名称: 5-fluoro-2-mercaptobenzyl alcohol
• 英文别名: (5-fluoro-2-mercaptophenyl)-methanol；(5-fluoro-2-sulfanylphenyl)methanol
• CAS: 870703-84-7
• 化学式: C₇H₇FOS
• mdl: MFCD04972110
• 分子量: 158.196
• InChiKey: IGEXHILBHGLPBB-UHFFFAOYSA-N

物化性质

• 熔点：
  60-64 °C (lit.)
• 沸点：
  267.4±25.0 °C(Predicted)
• 密度：
  1.317±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  21.2
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• WGK Germany：
  3

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 5-Fluoro-2-mercaptobenzyl alcohol
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
CAS-No. : 870703-84-7
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
Skin irritation (Category 2), H315
Eye irritation (Category 2), H319
Specific target organ toxicity - single exposure (Category 3), H335
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Xi Irritant R36/37/38
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Warning
Hazard statement(s)
H315 Causes skin irritation.
H319 Causes serious eye irritation.
H335 May cause respiratory irritation.
Precautionary statement(s)
P261 Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Synonyms : 5-Fluoro-2-mercaptophenylmethanol
Formula : C7H7FOS
Molecular Weight : 158,19 g/mol
CAS-No. : 870703-84-7
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
5-Fluoro-2-mercaptobenzyl alcohol
CAS-No. 870703-85-8 Skin Irrit. 2; Eye Irrit. 2; STOT <= 100 %
SE 3; H315, H319, H335
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
5-Fluoro-2-mercaptobenzyl alcohol
CAS-No. 870703-85-8 Xi, R36/37/38 <= 100 %
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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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
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
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
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
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, Hydrogen fluoride
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 vapours, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
For personal protection see section 8.
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.Normal measures for preventive fire
protection.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Recommended storage temperature: 2 - 8 °C
Air sensitive. Store under inert gas.
Specific end use(s)
A part from the uses mentioned in section 1.2 no other specific uses are stipulated

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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
Safety glasses with side-shields conforming to EN166 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
impervious clothing, The type of protective equipment must be selected according to the
concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
Use respirators and components tested and approved under appropriate government standards
such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Do not let product enter drains.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour Stench.
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 60 - 64 °C - lit.
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evapouration 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
Stable under recommended storage conditions.
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
In the event of fire: see section 5

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SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitisation
no data available
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
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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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
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
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. Contact a licensed
professional waste disposal service to dispose of this material. 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: - IMDG: - IATA: 3335
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Aviation regulated solid, n.o.s. (5-Fluoro-2-mercaptobenzyl alcohol)
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: 9
Packaging group
ADR/RID: - IMDG: - IATA: III
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：

  5-氟-2-巯基苄醇 在 manganese(IV) oxide 、 sodium methylate 作用下， 以 二氯甲烷 为溶剂， 反应 7.0h， 生成 5-氟-2-(甲硫基)苯甲醛
  参考文献：
  名称：

  Rotationally restricted mimics of rigid molecules: nonspirocyclic hydantoin aldose reductase inhibitors

  摘要：

  Sorbinil (1), a spirocyclic hydantoin, is a potent inhibitor of the enzyme aldose reductase. Simulation of the rigid spirocyclic ring orientation found in sorbinil was achieved with nonspirocyclic 5-[5'-chloro-2'-(alkylsulfonyl)-phenyl]hydantoins and 5-[5'-chloro-2'-[(N-alkylamino)sulfonyl]phenyl]hydantoins. The 2'-substituent (SO2R) was sufficiently large to hinder rotation of the hydantoin ring, forcing an orientation similar to that of a spirocyclic hydantoin. Calculated conformational preference, X-ray data, and inhibitory IC50 values for these nonspirocyclic 2'-substituted (SO2R) phenylhydantoins are in accord with what is expected for spirocyclic hydantoins and comparable to those of sorbinil.

  DOI：

  10.1021/jm00126a011
• 作为产物：
  描述：

  5-氟-2-巯基苯甲酸 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 生成 5-氟-2-巯基苄醇
  参考文献：
  名称：

  Rotationally restricted mimics of rigid molecules: nonspirocyclic hydantoin aldose reductase inhibitors

  摘要：

  Sorbinil (1), a spirocyclic hydantoin, is a potent inhibitor of the enzyme aldose reductase. Simulation of the rigid spirocyclic ring orientation found in sorbinil was achieved with nonspirocyclic 5-[5'-chloro-2'-(alkylsulfonyl)-phenyl]hydantoins and 5-[5'-chloro-2'-[(N-alkylamino)sulfonyl]phenyl]hydantoins. The 2'-substituent (SO2R) was sufficiently large to hinder rotation of the hydantoin ring, forcing an orientation similar to that of a spirocyclic hydantoin. Calculated conformational preference, X-ray data, and inhibitory IC50 values for these nonspirocyclic 2'-substituted (SO2R) phenylhydantoins are in accord with what is expected for spirocyclic hydantoins and comparable to those of sorbinil.

  DOI：

  10.1021/jm00126a011

文献信息

• Kinase inhibitors
  申请人：Dong Qing

  公开号：US20060084650A1

  公开（公告）日：2006-04-20

  Compounds, pharmaceutical compositions and kits are provided for use with kinases that comprise a compound selected from the group consisting of: wherein the variables are as defined herein.

  提供用于与激酶结合的化合物、药物组合物和试剂盒，所述化合物是从以下组中选择的： 其中变量如本文所述定义。
• Fused Heterocyclic Compounds and Their Use as Mineralocorticoid Receptor Ligands
  申请人：Fukumoto Shoji

  公开号：US20090253687A1

  公开（公告）日：2009-10-08

  The present invention relates to wherein each symbol is as defined in the specification. The compound has a superior mineral corticoidreceptorantagonistic action and is useful as an agent for the prophylaxis or treatment of hypertension, cardiac failure and the like, a compound having a fused heterocycle, or a prodrug thereof, or a salt thereof; and an agent for the prophylaxis or treatment of hypertension, cardiac failure and the like.

  本发明涉及其中每个符号如规范所定义的化合物，该化合物具有优越的矿物质皮质激素受体拮抗作用，可作为预防或治疗高血压、心力衰竭等药物，包括具有融合杂环的化合物、其前药或其盐；以及预防或治疗高血压、心力衰竭等疾病的药剂。
• Organic Compounds
  申请人：Thirring Klaus

  公开号：US20080287442A1

  公开（公告）日：2008-11-20

  14-O—[(((C 1-6 )Alkoxy-(C 1-6 )alkyl)-phenylsulfanyl)-acetyl]-mutilins, 14-O—[(((C 1-6 )Mono- or dialkylamino-(C 1-6 )alkyl)-phenylsulfanyl)-acetyl]-mutilins, 14-O-[((Hydroxy-(C 1-8 )-alkyl)-phenylsulfanyl)-acetyl]-mutilins, 14-O-[((Formyl-(C 0-5 )-alkyl)-phenylsulfanyl)-acetyl]-mutilins 14-O-[((Guanidino-imino-(C 1-6 )alkyl)-phenylsulfanyl)-acetyl]-mutilins, 14-O-[((Ureido-imino-(C 1-6 )alkyl)-phenylsulfanyl)-acetyl]-mutilins, 14-O-[((Thioureido-imino-(C 1-6 )alkyl)-phenylsulfanyl)-acetyl]-mutilins, 14-O-[((Isothioureido-imino-(C 1-6 )alkyl)-phenylsulfanyl)-acetyl]-mutilins and their use as pharmaceuticals.

  14-O- [(((C1-6)烷氧基-(C1-6)烷基)-苯基硫酰基)-乙酰基]-木鲁霉素，14-O- [(((C1-6)单烷基或双烷基氨基-(C1-6)烷基)-苯基硫酰基)-乙酰基]-木鲁霉素，14-O- [((羟基-(C1-8)-烷基)-苯基硫酰基)-乙酰基]-木鲁霉素，14-O- [((甲酰基-(C0-5)-烷基)-苯基硫酰基)-乙酰基]-木鲁霉素，14-O- [((鸟氨酸亚氨基-(C1-6)烷基)-苯基硫酰基)-乙酰基]-木鲁霉素，14-O- [((尿素亚氨基-(C1-6)烷基)-苯基硫酰基)-乙酰基]-木鲁霉素，14-O- [((硫脲亚氨基-(C1-6)烷基)-苯基硫酰基)-乙酰基]-木鲁霉素，14-O- [((异硫脲亚氨基-(C1-6)烷基)-苯基硫酰基)-乙酰基]-木鲁霉素及其作为药物的用途。
• KINASE INHIBITORS
  申请人：Dong Qing

  公开号：US20100216765A1

  公开（公告）日：2010-08-26

  Compounds, pharmaceutical compositions and kits are provided for use with kinases that comprise a compound selected from the group consisting of: wherein the variables are as defined herein.

  本发明提供了用于与包括以下化合物的激酶一起使用的化合物、制药组合物和试剂盒：其中变量如本文中所定义。
• Organic compounds
  申请人：Nabriva Therapeutics Forschungs GmbH

  公开号：US07816389B2

  公开（公告）日：2010-10-19

  14-O—[(((C1-6)Alkoxy-(C1-6)alkyl)-phenylsulfanyl)-acetyl]-mutilins, 14-O—[(((C1-6)Mono- or dialkylamino-(C1-6)alkyl)-phenylsulfanyl)-acetyl]-mutilins, 14-O-[((Hydroxy-(C1-6)-alkyl)-phenylsulfanyl)-acetyl]-mutilins, 14-O-[((Formyl-(C0-5)-alkyl)-phenylsulfanyl)-acetyl]-mutilins, 14-O-[((Guanidino-imino-(C1-6)alkyl)-phenylsulfanyl)-acetyl]-mutilins, 14-O-[((Ureido-imino-(C1-6)alkyl)-phenylsulfanyl)-acetyl]-mutilins, 14-O-[((Thioureido-imino-(C1-6)alkyl)-phenylsulfanyl)-acetyl]-mutilins, 14-O-[((Isothioureido-imino-(C1-6)alkyl)-phenylsulfanyl)-acetyl]-mutilins and their use as pharmaceuticals.

  14-O- [ (((C1-6)烷氧基-(C1-6)烷基)-苯基硫酰基)-乙酰基]-木滕霉素，14-O- [ (((C1-6)单烷基或双烷基氨基-(C1-6)烷基)-苯基硫酰基)-乙酰基]-木滕霉素，14-O- [ ((羟基-(C1-6)-烷基)-苯基硫酰基)-乙酰基]-木滕霉素，14-O- [ ((甲酰基-(C0-5)-烷基)-苯基硫酰基)-乙酰基]-木滕霉素，14-O- [ ((胍基亚胺-(C1-6)烷基)-苯基硫酰基)-乙酰基]-木滕霉素，14-O- [ ((脲基亚胺-(C1-6)烷基)-苯基硫酰基)-乙酰基]-木滕霉素，14-O- [ ((硫脲基亚胺-(C1-6)烷基)-苯基硫酰基)-乙酰基]-木滕霉素，14-O- [ ((异硫脲基亚胺-(C1-6)烷基)-苯基硫酰基)-乙酰基]-木滕霉素及其作为药物的用途。