m-Toluenesulphonamide

HCID 74697CAS 1899-94-1

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Basic information

Standard SMILES: Cc1cccc(S(N)(=O)=O)c1
InChIKey: NVZINPVISUVPHW-UHFFFAOYSA-N
Molecular formula: C7H9NO2S
Average molar mass: 171.22 g/mol
Monoisotopic mass: 171.03539953

Names & identifiers

Preferred name: m-Toluenesulphonamide
IUPAC: 3-methylbenzenesulfonamide
English name: m-toluenesulphonamide
Molecular formula: C7H9NO2S
Molecular weight: 171.22

Names & synonyms

3-methylbenzenesulfonamidem-ToluenesulphonamideBenzenesulfonamide, 3-methyl-m-toluenesulfonamideM-METHYLBENZENESULFONAMIDEUNII-M2228F53M9EINECS 217-596-5M2228F53M93-TOLUENESULPHONAMIDEDTXSID40172417RefChem:154893DTXCID4094908

Show more names

3-methylbenzene-1-sulfonamide3-methylbenzeneSulfonamide

217-596-51899-94-13-methylbenzene-1-sulfonamideMFCD04066695CHEMBL1733633-TOLUENESULFONAMIDE3-toluensulfonamideBenzenesulfonamide, 3-methyl- (9CI)

Database identifiers

CAS: 1899-94-1
PubChem CID: 74697
DTXSID: DTXSID40172417
ChEMBL: CHEMBL173363
UNII: M2228F53M9
EC Number: 217-596-5
Nikkaji: J199.723H

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 68.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 217

Experimental & physicochemical properties

LogP0.85

Physicochemical properties

Melting point: 106 · 106-110°C
Boiling point: 337.1 · 337.1±35.0 °C(Predicted)
Density: 1.2495 · 1.2495 (rough estimate)
refractive index: 1.61 · 1.6100 (estimate)
storage temp.: Store at room temperature
solubility: DMSO (Sparingly), Methanol (Slightly)
pka: 10.17 · 10.17±0.60(Predicted)
form: Solid
color: Off-White
Water Solubility: 7.812 g/L · 7.812g/L(25 ºC)
InChI: 1S/C7H9NO2S/c1-6-3-2-4-7(5-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
InChIKey: NVZINPVISUVPHW-UHFFFAOYSA-N
SMILES: Cc1cccc(c1)S(N)(=O)=O
FDA UNII: 2228 F53M9 · M2228F53M9
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
WGK Germany: 3 · WGK 3
HS Code: 2935909099 · 2935909099
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.