(3-Bromobutyl) benzene

CAT: 0926-WAA95383-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0926-WAA95383-01Size:250 mg

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CAS Number

21953-83-3

MDL Number

MFCD11180280

Smiles

CC (CCC1=CC=CC=C1) Br

Molecular Formula

C10H13Br

Molecular Weight

213.11 g/mol

Controlled

Chemical Information

(3-Bromobutyl)benzene

CAS Number	21953-83-3
PubChem CID	11020224
IUPAC Name	3-bromobutylbenzene
Molecular Formula	C10H13Br
Molecular Weight	213.11
XLogP	3.7
Topological Polar Surface Area	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	3
Heavy Atom Count	11
Formal Charge	0
Complexity	95

SMILES

CC(CCC1=CC=CC=C1)Br

InChI

InChI=1S/C10H13Br/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3

InChIKey

BVPCLVMIRNEUBW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 21953-83-3

CID: 11020224

Formula: C10H13Br

MW: 213.11

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	213.11
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	3
Exact Mass	212.02006
Monoisotopic Mass	212.02006
Topological Polar Surface Area	0 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	95
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
UFC04175-01	[ (3-Bromobutyl) sulfanyl]benzene
NDA99991-01	1-Bromo-4- (4-bromobutyl) benzene
EFA25479-01	1- (4-Bromobutyl) -3-chlorobenzene
FB155652-01	4-Bromobutyl acetate
IEA29464-01	(4-Bromobutyl) cyclopropane
NAA33304-01	2-Bromobutyl acetate
ASB49676-01	4- (4-Bromobutyl) oxane
FB32709-01	N- (4-Bromobutyl) phthalimide
SAA37558-01	(4-Bromobutyl) dimethylamine hydrobromide
GJB98873-01	(4-Bromobutyl) diethylamine hydrobromide