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3- (2-Bromophenyl) -2-propenenitrile

CAT: 0127-OR1085688-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1085688-01Size:250 mg
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CAS Number
178809-30-8
Purity
95%
Smiles
C (=CC#N) c1c (Br) cccc1

Chemical Information

(E)-3-(2-bromophenyl)prop-2-enenitrile
CAS Number178809-30-8
PubChem CID12174989
IUPAC Name(E)-3-(2-bromophenyl)prop-2-enenitrile
Molecular FormulaC9H6BrN
Molecular Weight208.05
XLogP2.8
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity189
SMILES
C1=CC=C(C(=C1)/C=C/C#N)Br
InChI
InChI=1S/C9H6BrN/c10-9-6-2-1-4-8(9)5-3-7-11/h1-6H/b5-3+
InChIKey
SXLNELZOTPFMFL-HWKANZROSA-N
Chemical Structure
2D Structure
2D structure of (E)-3-(2-bromophenyl)prop-2-enenitrile
CAS: 178809-30-8
CID: 12174989
Formula: C9H6BrN
MW: 208.05
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight208.05
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass206.96836
Monoisotopic Mass206.96836
Topological Polar Surface Area23.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity189
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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