苯磺酸正丁酯 | 80-44-4

• 物质功能分类: 有机原料 - 无机酸酯
• 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: 苯磺酸正丁酯
• 中文别名: 苯磺酸丁酯
• 英文名称: n-butyl benzenesulfonate
• 英文别名: Benzolsulfonsaeure-n-butylester；Benzolsulfonsaeure-butylester；n-Butylbenzolsulfonat；Butyl benzenesulfonate
• CAS: 80-44-4
• 化学式: C₁₀H₁₄O₃S
• mdl: MFCD00025036
• 分子量: 214.285
• InChiKey: NIKBCKTWWPVAIC-UHFFFAOYSA-N

物化性质

• 沸点：
  153 °C / 7mmHg
• 密度：
  1.15
• 溶解度：
  可溶于氯仿、甲醇
• 保留指数：
  1682

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  14
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  51.8
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340+P312,P305+P351+P338,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H315,H319,H335
• 储存条件：
  存放于惰性气体中，并避免接触湿气（否则可能分解）。

SDS

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Section I.Chemical Product and Company Identification
Chemical Name Benzenesulfonic Acid n-Butyl Ester
Portland OR
Synonym n-Butyl Benzenesulfonate
Chemical Formula C6H5SO3(CH2)3CH3
CAS Number 80-44-4

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Section II. Composition and Information on Ingredients
Chemical Name CAS Number Percent (%) TLV/PEL Toxicology Data
Benzenesulfonic Acid n-Butyl Ester 80-44-4 ---------- Not available. Not available.

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Section III. Hazards Identification
Acute Health Effects No specific information is available in our data base regarding the toxic effects of this material for humans. However,
exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling
this compound.
CARCINOGENIC EFFECTS : Not available.
Chronic Health Effects
MUTAGENIC EFFECTS : Not available.
TERATOGENIC EFFECTS : Not available.
DEVELOPMENTAL TOXICITY: Not available.
There is no known effect from chronic exposure to this product. Repeated or prolonged exposure to this compound is
not known to aggravate existing medical conditions.

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Section IV. First Aid Measures
Eye Contact Check for and remove any contact lenses. IMMEDIATELY flush eyes with runing water for at least 15 minutes. keeping
eyelids open. COLD water may be used. DO NOT use an eye oitment. Flush eyes with running water for a minimum of
15 minutes, occasionally lifting the upper eyelids. Seek medical attention. Treat symptomatically and supportively.
Skin Contact After contact with skin, wash immediately with plenty of water. Gently and thorough wash the contaminated skin with
running water and non-abrasive soap. Be particularly careful to clean folds, crevices, creases and groin. COLD water
may be used. Cover the irritated skin with an emollient. Seek medical attention. Treat symptomatically and supportively.
Wash any contaminated clothing before reusing.
Inhalation If the victim is not breathing, perform artificial respiration. Loosen tight clothing such as a collar, tie, belt or waistband. If
breathing is difficult, oxygen can be administered. Seek medical attention. Treat symptomatically and supportively.
Ingestion INDUCE VOMITING by sticking finger in throat. Lower the head so that the vomit will not reenter the mouth and throat.
Loosen tight clothing such as a collar, tie, belt, or waistband. If the victim is not breathing, administer artificial respiration.
Examine the lips and mouth to ascertain whether the tissues are damaged, a possible indication that the toxic material
was ingested; the absence of such signs, however, is not conclusive. Seek immediate medical attention and, if possible,
show the chemical label. Treat symptomatically and supportively.

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Section V. Fire and Explosion Data
Auto-Ignition Not available.
Flammability May be combustible at high temperature.
Flash Points Flammable Limits Not available.
Not available.
Combustion Products These products are toxic carbon oxides (CO, CO 2), sulfur oxides (SO2, SO3...).
Fire Hazards
No specific information is available regarding the flammability of this compound in the presence of various materials.
Explosion Hazards Risks of explosion of the product in presence of mechanical impact: Not available.
Risks of explosion of the product in presence of static discharge: Not available.
No additional information is available regarding the risks of explosion.
Fire Fighting Media
SMALL FIRE: Use DRY chemicals, CO 2, water spray or foam.
and Instructions LARGE FIRE: Use water spray, fog or foam. DO NOT use water jet.
Continued on Next Page
Benzenesulfonic Acid n-Butyl Ester

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Section VI. Accidental Release Measures
Spill Cleanup In case of a spill and/or a leak, always shut off any sources of ignition, ventilate the area, and exercise caution. Absorb
Instructions with an inert material and put the spilled material in an appropriate waste disposal. Finish cleaning the spill by rinsing any
contaminated surfaces with copious amounts of water. Consult federal, state, and/or local authorities for assistance on
disposal.

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Section VII. Handling and Storage
Handling and Storage Keep away from heat and sources of ignition. Mechanical exhaust required. When not in use, tightly seal the container
and store in a dry, cool place. Avoid excessive heat and light. Do not breathe gas, fumes, vapor or spray.
Information
Always store away from incompatible compounds such as oxidizing agents.

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Section VIII. Exposure Controls/Personal Protection
Engineering Controls Provide exhaust ventilation or other engineering controls to keep the airborne concentrations of vapors below their
respective threshold limit value. Ensure that eyewash station and safety shower is proximal to the work-station location.
Personal Protection Splash goggles. Lab coat. Vapor respirator. Boots. Gloves. Be sure to use a MSHA/NIOSH approved respirator or
equivalent. Suggested protective clothing might not be sufficient; consult a specialist BEFORE handling this product.
Exposure Limits Not available.

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Section IX. Physical and Chemical Properties
Solubility
Physical state @ 20°C Liquid. Not available.
1.16
Specific Gravity
Molecular Weight 214.28 Partition Coefficient Not available.
Boiling Point Not available. Vapor Pressure Not available.
Melting Point Not available. Vapor Density Not available.
Not available. Volatility Not available.
Refractive Index
Critical Temperature Not available. Odor Not available.
Viscosity Not available. Taste Not available.

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Section X. Stability and Reactivity Data
Stability

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This material is stable if stored under proper conditions. (See Section VII for instructions)
Conditions of Instability Avoid excessive heat and light.
Incompatibilities
Reactive with oxidizing agents.

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Section XI. Toxicological Information
RTECS Number Not available.
Eye contact. Ingestion. Inhalation.
Routes of Exposure
Toxicity Data Not available.
Chronic Toxic Effects CARCINOGENIC EFFECTS : Not available.
MUTAGENIC EFFECTS : Not available.
TERATOGENIC EFFECTS : Not available.
DEVELOPMENTAL TOXICITY: Not available.
There is no known effect from chronic exposure to this product. Repeated or prolonged exposure to this compound is not
known to aggravate existing medical conditions.
Acute Toxic Effects No specific information is available in our data base regarding the toxic effects of this material for humans. However,
exposure to any chemical should be kept to a minimum. Skin and eye contact may result in irritation. May be harmful if
inhaled or ingested. Always follow safe industrial hygiene practices and wear proper protective equipment when handling
this compound.
Continued on Next Page
Benzenesulfonic Acid n-Butyl Ester

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Section XII. Ecological Information
Ecotoxicity Not available.
Environmental Fate Not available.

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Section XIII. Disposal Considerations
Recycle to process, if possible. Consult your local or regional authorities. You may be able to dissolve or mix material with
Waste Disposal
a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system. Observe all
federal, state, and local regulations when disposing of the substance.

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Section XIV. Transport Information
DOT Classification Not a DOT controlled material (United States).
PIN Number Not applicable.
Proper Shipping Name
Not applicable.
Packing Group (PG) Not applicable.
DOT Pictograms

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Section XV. Other Regulatory Information and Pictograms
TSCA Chemical Inventory This product is NOT on the EPA Toxic Substances Control Act (TSCA) inventory. The following notices are required by 40
CFR 720.36 (C) for those products not on the inventory list:
(EPA)
(i) These products are supplied solely for use in research and development by or under the supervision of a technically
qualified individual as defined in 40 CFR 720.0 et sec.
(ii) The health risks of these products have not been fully determined. Any information that is or becomes available will be
supplied on an MSDS sheet.
WHMIS Classification Not available.
(Canada)
EINECS Number (EEC) Not available.
EEC Risk Statements Not available.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  苯磺酸正丁酯 、 sodium isopropylate 生成 (1-甲基乙氧基)-丁烷
  参考文献：
  名称：

  Truchet; Graves, Bulletin de la Societe Chimique de France, 1932, vol. <4> 51, p. 688

  摘要：

  DOI：
• 作为产物：
  描述：

  α,α-diphenyl-o-(N-methyl-N-phenylsulfamyl)benzyl alcohol 在 2,2,6,6-tetramethylpiperidinyl-lithium 、 水 作用下， 以 四氢呋喃 为溶剂， 反应 5.0h， 生成 苯磺酸正丁酯
  参考文献：
  名称：

  Intermediacy of o-Sulfonylium Arenide Ylides in the Reactions of Arenesulfonyl Derivatives with Strong Bases:  Insight into the Puzzling Rearrangement of N-Arylarenesulfonamides into 2-Aminodiaryl Sulfones¹

  摘要：

  Benzenesulfonyl derivatives, PhSO(2)E, such as benzenesulfonyl fluoride, phenyl benzenesulfonate, and N-methyl-N-phenylbenzenesulfonamide, have been found to undergo ortho-lithiation with lithium 2,2,6,6-tetramethylpiperidide (LTMP) in THF at -78 degrees C. The resulting lithio derivatives undergo 1,3-elimination of LiE to form the transient o-sulfonylium benzenide. The latter ylide, which may be stabilized by its carbenoid character and its complexation with LiE, can be trapped by benzophenone acting as a 1,3-dipolarophile to form the adduct, 3,3-diphenyl-1,2-benzoxathiole 1,1-dioxide. The alternative formation of the latter cyclic sulfonate by reaction of the initially formed o-lithio derivative with benzophenone and by subsequent cyclization was shown not to occur. If not trapped with benzophenone, such an ylide decomposes partly into SO2 and benzyne and then undergoes self-condensation to yield poly(phenylene-o,o'-biphenylene sulfones), o-Sulfonylium benzenide also can be captured by lithium alkoxides, either present adventitously or intentionally added, to generate the corresponding alkyl benzenesulfonate. However, such alkoxides, unaided by LTMP, are themselves unable to extract an ortho-proton from benzenesulfonyl fluoride or from N-methyl-N-phenylbenzenesulfonamide to yield the corresponding o-lithio derivative. With benzenesulfonyl fluoride the lithium alkoxide can also form the sulfonate ester by direct substitution at the sulfonyl group. The Closson-Hellwinkel rearrangement of N-methyl-N-phenylbenzenesulfonamide into o-(methylamino)diphenyl sulfone by RLi or LTMP is reinterpreted as proceeding by way of the 2-lithio- or 2,6-dilithiobenzenesulfonyl derivative which eliminates lithium N-methylanilide to form the o-sulfonylium benzenide or its 6-lithio derivative. Attack of the latter ylide, acting as an electrophile, upon the ortho-position of the presumably complexed LiNMePh then consummates the rearrangement.

  DOI：

  10.1021/jo950727j

文献信息

• Sequential C–S and S–N Coupling Approach to Sulfonamides
  作者：Kai Chen、Wei Chen、Bing Han、Wanzhi Chen、Miaochang Liu、Huayue Wu

  DOI：10.1021/acs.orglett.0c00183

  日期：2020.3.6

  A one-pot three-component reaction involving nitroarenes, (hetero)arylboronic acids, and potassium pyrosulfite leading to sulfonamides was described. A broad range of sulfonamides bearing different reactive functional groups were obtained in good to excellent yields through sequential C-S and S-N coupling that does not require metal catalysts.

  描述了涉及硝基芳烃，（杂）芳基硼酸和焦亚硫酸钾的一锅三组分反应，生成磺酰胺。通过不需要金属催化剂的连续CS和SN偶联，获得了具有不同反应性官能团的多种磺酰胺，收率好至极好。
• METHODS OF SYNTHESIZING A POLYNUCLEOTIDE ARRAY USING PHOTOACTIVATED AGENTS
  申请人：Vibrant Holdings, LLC

  公开号：US20210380629A1

  公开（公告）日：2021-12-09

  Described herein are methods for the synthesis of DNA polynucleotides and polynucleotides, as well as methods for their deprotection and methods for the use of said compounds and compositions comprising said compounds. In particular, such compounds and compositions comprising them are used in methods for light-directed synthesis of DNA microarrays.

  本文描述了合成DNA多核苷酸和多核苷酸的方法，以及它们的去保护方法、使用这些化合物的方法和包含这些化合物的组合物的方法。特别是，这些化合物和包含它们的组合物用于DNA微阵列的光导向合成方法。
• [EN] CARBOSTYRIL COMPOUND<br/>[FR] DÉRIVÉ DE CARBOSTYRILE
  申请人：OTSUKA PHARMA CO LTD

  公开号：WO2006035954A1

  公开（公告）日：2006-04-06

  The present invention provides a carbostyril compound represented by General Formula (1) or a salt thereof, wherein A is a direct bond, a lower alkylene group, or a lower alkylidene group; X is an oxygen atom or a sulfur atom; R4 and R5 each represent a hydrogen atom; the bond between the 3 and 4 positions of the carbostyril skeleton is a single bond or a double bond; R1 is a hydrogen atom, etc; R2 is a hydrogen atom, etc; and R3 is a hydrogen atom, etc. The carbostyril compound or salt thereof of the present invention induces the production of TFF, and thus is usable for the treatment and/or prevention of disorders such as alimentary tract diseases, oral diseases, upper respiratory tract diseases, respiratory tract diseases, eye diseases, cancers, and wounds.

  本发明提供了一种由通式（1）表示的羧基吲哚化合物或其盐，其中A是直链键、较低的烷基烯基或较低的烷基亚烯基；X是氧原子或硫原子；R4和R5分别表示氢原子；羧基吲哚骨架的3和4位置之间的键是单键或双键；R1是氢原子，等等；R2是氢原子，等等；R3是氢原子，等等。本发明的羧基吲哚化合物或其盐诱导TFF的产生，因此可用于治疗和/或预防消化道疾病、口腔疾病、上呼吸道疾病、呼吸道疾病、眼部疾病、癌症和伤口等疾病。
• MANUFACTURING METHOD FOR POLYCARBONATE
  申请人：——

  公开号：US20020037838A1

  公开（公告）日：2002-03-28

  A method for manufacturing polycarbonate by melt-polycondensing bisphenol and carbonic acid diester uses as catalyst an alkali metal compound and/or alkaline earth metal compound (a). The catalyst is added to the bisphenol prior to the melt polycondensation, in an effective amount, i.e., the amount of alkali metal compound and/or alkaline earth metal compound (a) that acts effectively as a catalyst, is contained in said bisphenol, and is controlled to have the same catalytic activity as 1×10 −8 to 1×10 −6 mole of bisphenol disodium salt per mole of pure bisphenol A. The method conducts the reaction efficiently from the initial stage in a stable manner to obtain polycarbonate with good color, good heat stability and color stability during molding and the like.

  一种通过熔融缩聚双酚和碳酸二酯制造聚碳酸酯的方法，使用碱金属化合物和/或碱土金属化合物（a）作为催化剂。催化剂在熔融缩聚之前被添加到双酚中，添加的量是有效的，即碱金属化合物和/或碱土金属化合物（a）的量作为催化剂是包含在双酚中的，并且被控制为具有与1×10^-8至1×10^-6摩尔双酚二钠盐相同的催化活性。该方法从初始阶段开始有效地进行反应，稳定地获得具有良好颜色、良好热稳定性和成型过程中颜色稳定性的聚碳酸酯。
• 5-ALA ester formulations and use thereof
  申请人：UNIVERSITE DE GENEVE

  公开号：EP2394642A1

  公开（公告）日：2011-12-14

  The present invention is directed to particles comprising 5-ALA esters salts, formulation thereof, related methods of preparation and methods of use thereof. In particular, the invention relates to particles comprising 5-ALA esters salts, formulation thereof useful in the treatment of a cancer and/or the diagnosis of a cancer cell such as in photodynamic therapy or photodynamic diagnosis.

  本发明涉及包含5-ALA酯盐的颗粒，其配方，相关的制备方法以及使用方法。具体而言，本发明涉及包含5-ALA酯盐的颗粒，其配方在癌症治疗和/或癌细胞诊断中有用，例如在光动力疗法或光动力诊断中。

表征谱图