CAS 1939-99-7 Phenylmethanesulfonyl chloride (HCID 74740)

Names & identifiers

Preferred name: Phenylmethanesulfonyl chloride
IUPAC: phenylmethanesulfonyl chloride
English name: alpha-Toluenesulfonyl chloride
Molecular formula: C7H7ClO2S
Molecular weight: 190.65

Names & synonyms

Phenylmethanesulfonyl chloride1939-99-7alpha-Toluenesulfonyl chlorideBenzylsulfonyl chlorideBenzenemethanesulfonyl chlorideBenzylsulfochloridea-toluenesulfonyl chloride.alpha.-Toluenesulfonyl chlorideMethanesulfonyl chloride, phenyl-Phenylmethylsulfonyl chlorideMFCD00007455Phenyl-Methanesulfonyl Chloride

Show more names

PMS-CLNSC 41894OTAVA-BB BB7020430779BENZYL SULFONIC CHLORIDEà-benzylsulfonyl chlorideBenzylsulfonylChloride>

Toluene-alpha-sulphonyl chloridebenzylsulphonyl chloride5G7C8MSX2Palpha-toluenesulphonyl chlorideNSC-41894alpha-ToluenesulfonylchloridePhenylmethanesulphonyl chlorideBenzylsulfonyl Chloride; NSC 41894; Phenylmethanesulfonyl Chloride;

Database identifiers

CAS: 1939-99-7
PubChem CID: 74740
DTXSID: DTXSID3062071
UNII: 5G7C8MSX2P
EC Number: 217-717-1
Nikkaji: J41.427A

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 42.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 199

Experimental & physicochemical properties

Chemical ClassesToxic Gases & Vapors -> Acid Halides

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physical DescriptionOff-white crystalline solid; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 92 · 92-94 °C(lit.)
Boiling point: 120 °C · 120 °C / 10mmHg
Density: 1.3264 · 1.3264 (estimate)
refractive index: 1.624 · 1.624-1.626
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: soluble in Toluene
form: Crystalline Powder
color: Almost white
Water Solubility: decomposes
Sensitive: Moisture Sensitive
BRN: 972806 · 972806
InChI: 1S/C7H7ClO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey: OAHKWDDSKCRNFE-UHFFFAOYSA-N
SMILES: ClS(=O)(=O)Cc1ccccc1
CAS DataBase Reference: 1939 · 1939-99-7(CAS DataBase Reference)
FDA UNII: 5 G7C8MSX2P · 5G7C8MSX2P
NIST Chemistry Reference: Benzenemethanesulfonyl chloride(1939-99-7)
EPA Substance Registry System: Benzenemethanesulfonyl chloride (1939-99-7)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
F: 10 · 10-21
Hazard Note: Corrosive
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29049020 · 29049020
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B
Limited Quantities: 1 Kg · 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 5 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

Chemical: Benzenemethanesulfonyl chloride

Phenylmethanesulphonyl chloride: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryReacts with water; Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See p-Toluenesulfonyl chloride.

Hazard Classes and CategoriesSkin Corr. 1A (100%)

Toxicology

Adverse EffectsDermatotoxin - Skin burns.

Safety data

F: 10-21
PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
tsca: TSCA listed
ridadr: UN 3261 8/PG 2
hs_code: 29049020
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Limited Quantities: 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenemethanesulfonyl chloride: ACTIVE

Applications · 2 items

Usesa-Toluenesulfonyl Chloride inhibits intracellular protein breakdown in the L1210 ascites leukemia in mouse. It also functions as a reagent for the protection of amino groups as benzylsulfonamides which can be cleaved off through reduction.

General DescriptionPhenylmethanesulfonyl chloride is an aliphatic sulfonyl chloride. It reacts with triethylamine in methylene chloride or ether to yield trans-stilbene and cis diphenylethylene sulfone. Its reaction with 1,1-bis(diethylamino)ethane has been studied. Addition of phenylmethanesulfonyl chloride to 1,3-diphenyl-2-pyrrolidinopropene in the presence of water was studied.