1-Bromoazepan-2-one

CAT: 0127-OR1077881Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR1077881Size:1 g

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CAS Number

2439-83-0

Synonyms

N-Bromocaprolactam / 1-Bromo-2-azepanone

MDL Number

MFCD00003261

Purity

>95.0%

Smiles

C1CCC (=O) N (CC1) Br

Chemical Information

1-Bromohexahydro-2H-azepin-2-one

CAS Number	2439-83-0
PubChem CID	75541
IUPAC Name	1-bromoazepan-2-one
Molecular Formula	C6H10BrNO
Molecular Weight	192.05
XLogP	1.3
Topological Polar Surface Area	20.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	9
Formal Charge	0
Complexity	116

SMILES

C1CCC(=O)N(CC1)Br

InChI

InChI=1S/C6H10BrNO/c7-8-5-3-1-2-4-6(8)9/h1-5H2

InChIKey

GJNCXCPHNRATIQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2439-83-0

CID: 75541

Formula: C6H10BrNO

MW: 192.05

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	192.05
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	190.99458
Monoisotopic Mass	190.99458
Topological Polar Surface Area	20.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	116
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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PC450496	1,1-Difluorobutan-2-one
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Catalog	Name
sc-276100	3-bromoazepan-2-one
IDA61348-01	5-Bromoazepan-4-one hydrobromide
KHC80660-01	2,2-Difluorocyclooctan-1-one
NQC83051-01	2,2-Difluorocyclononan-1-one
NCA70348-01	2,2-Dimethoxycyclobutan-1-one
D7470-01	2,2-Dimethylcyclopentan-1-One
BAA19214-01	2,2-Dimethylcyclobutan-1-one
NBA46113-01	2,2-Dimethoxycyclohexan-1-one
HAA22852-01	2,2-Dimethylcycloheptan-1-one
FAA77426-01	1,1-Diethoxypropan-2-one