CAS 3457-66-7 3-Bromoazepan-2-one (HCID 11030635)

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Basic information

CAS: 3457-66-7
Standard SMILES: O=C1NCCCCC1Br
InChIKey: ZOGNPJHCXKAYAJ-UHFFFAOYSA-N
Molecular formula: C6H10BrNO
Average molar mass: 192.05 g/mol
Monoisotopic mass: 190.99457604

Names & identifiers

Preferred name: 3-Bromoazepan-2-one
IUPAC: 3-bromoazepan-2-one
English name: 3-Bromoazepan-2-one
Molecular formula: C6H10BrNO
Molecular weight: 192.05

Names & synonyms

3-Bromoazepan-2-one3457-66-7alpha-bromocaprolactamDTXSID70452552RefChem:499295DTXCID60403371846-573-8MFCD026838242H-Azepin-2-one, 3-bromohexahydro-2-Aza-7-bromocycloheptanonea-bromocaprolactam3-BromoThien-2-one

Show more names

3-Bromo-azepan-2-one2-bromo-6-hexanolactam3-Bromo azacycloheptan-2-one3-BROMO AZEPAN-2-ONESCHEMBL1276611SCHEMBL7088037ZOGNPJHCXKAYAJ-UHFFFAOYSA-NALBB-030091

Database identifiers

CAS: 3457-66-7
PubChem CID: 11030635
DTXSID: DTXSID70452552
EC Number: 846-573-8

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 29.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 116

Physicochemical properties

Melting point: 112 · 112-114 °C
Boiling point: 320.7 · 320.7±35.0 °C(Predicted)
Density: 1.465 · 1.465±0.06 g/cm3(Predicted)
pka: 15.09 · 15.09±0.40(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H302-H335-H315
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
HS Code: 2933998090 · 2933998090

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

hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H302-H335-H315
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P