Benzoic acid, 2-chloro-5-(chlorosulfonyl)-

HCID 67306CAS 137-64-4

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Basic information

Standard SMILES: O=C(O)c1cc(S(=O)(=O)Cl)ccc1Cl
InChIKey: CLHNTBSDCJLCKV-UHFFFAOYSA-N
Molecular formula: C7H4Cl2O4S
Average molar mass: 255.07 g/mol
Monoisotopic mass: 253.9207352

Names & identifiers

Preferred name: Benzoic acid, 2-chloro-5-(chlorosulfonyl)-
IUPAC: 2-chloro-5-chlorosulfonylbenzoic acid
English name: 2-chloro-5-(chlorosulfonyl)-benzoicaci
Molecular formula: C7H4Cl2O4S
Molecular weight: 255.08

Names & synonyms

137-64-42-Chloro-5-(chlorosulfonyl)benzoic acidBenzoic acid, 2-chloro-5-(chlorosulfonyl)-NSC 137839EINECS 205-303-3DTXSID40596772-Chloro-5-(chlorosulfonyl)-benzoic acidRefChem:118351DTXCID3034400CLHNTBSDCJLCKV-UHFFFAOYSA-N2-chloro-5-chlorosulfonylbenzoic acid2-chloro-5-chlorosulfonyl-benzoic acid

Show more names

2-chloro-5-(chlorosulfonyl)-benzoicaciBenzoicacid,2-chloro-5-(chlorosulfonyl)-3-Carboxy-4-chlorobenzenesulfonyl Chloride

MFCD000248815-(Chlorosulfonyl)-2-chlorobenzoic acidNSC1378392-Chloro-5-(chlorosulfonyl)benzoicacid5-(Chlorosulfonyl)-2-chlorobenzoicacid2-Chloro-5-(chlorosulphonyl)benzoic acidSCHEMBL398167AKOS000115112

Database identifiers

CAS: 137-64-4
PubChem CID: 67306
DTXSID: DTXSID4059677
EC Number: 205-303-3
Nikkaji: J184.409A

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 79.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 321

Physicochemical properties

Melting point: 146 · 146-148°C
Boiling point: 402 · 402.0±30.0 °C(Predicted)
Density: 1.694 · 1.694±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
solubility: soluble in DMSO, Ether, Methanol
form: Solid
pka: 1.63 · 1.63±0.25(Predicted)
color: Light Beige to Light Brown
EPA Substance Registry System: 2 · Benzoic acid, 2-chloro-5-(chlorosulfonyl)- (137-64-4)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P305+P351+P338-P310
TSCA: TSCA listed