Benzoyl chloride, 3-(chlorosulfonyl)-

HCID 77671CAS 4052-92-0

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(Cl)c1cccc(S(=O)(=O)Cl)c1
InChIKey: XWEBTVZIZWEJOO-UHFFFAOYSA-N
Molecular formula: C7H4Cl2O3S
Average molar mass: 239.07 g/mol
Monoisotopic mass: 237.92582035

Names & identifiers

Preferred name: Benzoyl chloride, 3-(chlorosulfonyl)-
IUPAC: 3-chlorosulfonylbenzoyl chloride
English name: 3-(Chlorosulfonyl)benzoyl chloride
Molecular formula: C7H4Cl2O3S
Molecular weight: 239.08

Names & synonyms

3-(Chlorosulfonyl)benzoyl chloride4052-92-0Benzoyl chloride, 3-(chlorosulfonyl)-m-(Chlorosulfonyl)benzoyl chlorideEINECS 223-759-1DTXSID6063278RefChem:118772DTXCID0039772Benzoyl chloride, m-(chlorosulfonyl)-(7CI,8CI)XWEBTVZIZWEJOO-UHFFFAOYSA-N3-chlorosulfonylbenzoyl chlorideBenzoyl chloride,3-(chlorosulfonyl)-

Show more names

m-(chlorosulfonyl)-benzoylchlorid3-(chlorosulfonyl)-benzoylchlorid3-(Chlorosulfonyl)benzoyl chloride,98%3-chlorosulfonylacylbenzeneformylchloro3-(Chlorosulfonyl)benzoic acid chloride3-(Chlorosulfonyl)benzoyl chloride, 98% 25GR3-(Chlorocarbonyl)benzenesulfonic acid chloride

MFCD00051352C7H4Cl2O3S3-Chlorosulphonylbenzoyl chloride3-Chlorosulfonyl-benzoyl chloride5HD5WYV4DASCHEMBL35218SCHEMBL305250203-(chlorosulfonyl)benzoylchloride

Database identifiers

CAS: 4052-92-0
PubChem CID: 77671
DTXSID: DTXSID6063278
UNII: 5HD5WYV4DA
EC Number: 223-759-1
Nikkaji: J217.865F

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 59.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 293

Physicochemical properties

Melting point: 18 · 18-20 °C
Boiling point: 170 · 170-175 °C(Press: 15 Torr)
Density: 1.567 · 1.567±0.06 g/cm3 (20 ºC 760 Torr)
refractive index: 1.578 · 1.578-1.58
form: Liquid After Melting
color: Clear yellow
InChI: 1S/C7H4Cl2O3S/c8-7(10)5-2-1-3-6(4-5)13(9,11)12/h1-4H
InChIKey: XWEBTVZIZWEJOO-UHFFFAOYSA-N
SMILES: ClC(=O)c1cccc(c1)S(Cl)(=O)=O
EPA Substance Registry System: 3 · Benzoyl chloride, 3-(chlorosulfonyl)- (4052-92-0)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310
Hazard Codes: Xn,Xi
Risk Statements: 36 · 36/37/38-22-36
Safety Statements: 37 · 37/39-26
WGK Germany: 3 · WGK 3
TSCA: TSCA listed
HS Code: 29309090 · 29309090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 2 · Eye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
tsca: TSCA listed
hs_code: 29309090
risk_code: 36/37/38-22-36
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xn,Xi
safety_code: 37/39-26
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H314
Hazard Classifications: Eye Irrit. 2
Precautionary statements: P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310