(4-Chlorosulfonyl-phenyl)-carbamic acid ethyl ester

HCID 256294

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Basic information

CAS: 21208-62-8
Standard SMILES: CCOC(=O)Nc1ccc(S(=O)(=O)Cl)cc1
InChIKey: QIJQSTNYYPTNBF-UHFFFAOYSA-N
Molecular formula: C9H10ClNO4S
Average molar mass: 263.7 g/mol
Monoisotopic mass: 263.00190648

Names & identifiers

Preferred name: (4-Chlorosulfonyl-phenyl)-carbamic acid ethyl ester
IUPAC: ethyl N-(4-chlorosulfonylphenyl)carbamate
English name: Carbamic acid,N-[4-(chlorosulfonyl)phenyl]-, ethyl ester
Molecular formula: C9H10ClNO4S
Molecular weight: 263.7

Names & synonyms

21208-62-8(4-Chlorosulfonyl-phenyl)-carbamic acid ethyl esterethyl N-(4-chlorosulfonylphenyl)carbamateEthyl (4-(chlorosulfonyl)phenyl)carbamateEthyl [4-(chlorosulfonyl)phenyl]carbamateNSC82989NCIOpen2_004494N-CarbathoxysulfanilsaurechloridSCHEMBL5952820DTXSID20943546QIJQSTNYYPTNBF-UHFFFAOYSA-NMFCD00455307

Show more names

Acrylamide Impurity 304-ethoxycarbonylamino-benzenesulfonyl chlorideCarbamic acid,N-[4-(chlorosulfonyl)phenyl]-, ethyl ester

NSC-82989AKOS022531453Ethyl(4-(chlorosulfonyl)phenyl)carbamateBP-12071Carbamic acid, [4-(chlorosulfonyl)phenyl]-, ethyl ester

Database identifiers

CAS: 21208-62-8
PubChem CID: 256294
DTXSID: DTXSID20943546

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 80.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 330

Physicochemical properties

Melting point: 104 · 104-105 °C
Boiling point: 328.9 · 328.9±25.0 °C(Predicted)
Density: 1.448 · 1.448±0.06 g/cm3(Predicted)
pka: 12.49 · 12.49±0.70(Predicted)
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

Safety & regulation

Safety data

Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H314
Precautionary statements: P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310