N-benzylmethanesulfonamide

HCID 235490

Notes Reactions

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Basic information

CAS: 3989-45-5
Standard SMILES: CS(=O)(=O)NCc1ccccc1
InChIKey: JPZKJABGOSPYDD-UHFFFAOYSA-N
Molecular formula: C8H11NO2S
Average molar mass: 185.25 g/mol
Monoisotopic mass: 185.05104959

Names & identifiers

Preferred name: N-benzylmethanesulfonamide
IUPAC: N-benzylmethanesulfonamide
English name: N-BENZYLMETHANESULFONAMIDE
Molecular formula: C8H11NO2S
Molecular weight: 185.24

Names & synonyms

n-benzylmethanesulfonamideDTXSID20284360RefChem:829262DTXCID40235511817-159-43989-45-5MFCD00117816Methanesulfonamide, N-(phenylmethyl)-(methylsulfonyl)benzylamineNSC36910Maybridge1_001741ChemDiv2_000126

Show more names

N-benzyl methanesulfonamideN-Benzyl-methanesulfonamideAURORA 2943Methanesulfonamide, N-benzyl-SCHEMBL423036SCHEMBL423037SCHEMBL1706621SCHEMBL2574235

Database identifiers

CAS: 3989-45-5
PubChem CID: 235490
DTXSID: DTXSID20284360
ChEMBL: CHEMBL1945332
EC Number: 817-159-4
Nikkaji: J1.025.448E

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 54.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 212

Physicochemical properties

Melting point: 59.4 °C · 59.4 °C
Boiling point: 317.2 · 317.2±35.0 °C(Predicted)
Density: 1.217 · 1.217±0.06 g/cm3(Predicted)
pka: 11.31 · 11.31±0.40(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H302-H319-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H302-H319-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501