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4-Bromopentanenitrile

CAT: 0926-PAA47012-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-PAA47012-01Size:50 mg
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CAS Number
14470-12-3
MDL Number
MFCD21184651
Smiles
CC (CCC#N) Br
Molecular Formula
C5H8BrN
Molecular Weight
162.03 g/mol
Controlled
No

Chemical Information

Pentanenitrile, 4-bromo-
CAS Number14470-12-3
PubChem CID85740
IUPAC Name4-bromopentanenitrile
Molecular FormulaC5H8BrN
Molecular Weight162.03
XLogP1.5
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count7
Formal Charge0
Complexity81
SMILES
CC(CCC#N)Br
InChI
InChI=1S/C5H8BrN/c1-5(6)3-2-4-7/h5H,2-3H2,1H3
InChIKey
HCHUIWDKAUWPJE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pentanenitrile, 4-bromo-
CAS: 14470-12-3
CID: 85740
Formula: C5H8BrN
MW: 162.03
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight162.03
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass160.98401
Monoisotopic Mass160.98401
Topological Polar Surface Area23.8 Ų
Heavy Atom Count7
Formal Charge0
Complexity81.3
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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