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2-Bromobenzonitrile

CAT: 0127-OR3827-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR3827-01Size:5 g
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CAS Number
2042-37-7
MDL Number
MFCD00001772
Purity
98%
Smiles
Brc1ccccc1C#N

Chemical Information

2-Bromobenzonitrile

structure in first source

CAS Number2042-37-7
PubChem CID16272
IUPAC Name2-bromobenzonitrile
Molecular FormulaC7H4BrN
Molecular Weight182.02
XLogP2.1
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity135
SMILES
C1=CC=C(C(=C1)C#N)Br
InChI
InChI=1S/C7H4BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H
InChIKey
AFMPMSCZPVNPEM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Bromobenzonitrile
CAS: 2042-37-7
CID: 16272
Formula: C7H4BrN
MW: 182.02
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight182.02
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass180.95271
Monoisotopic Mass180.95271
Topological Polar Surface Area23.8 Ų
Heavy Atom Count9
Formal Charge0
Complexity135
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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