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Benzonitrile

CAT: 0127-OR54377A-06Size: 100 gDry Ice: NoHazardous: No
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CAT#:0127-OR54377A-06Size:100 g
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CAS Number
100-47-0
MDL Number
MFCD00001770
Purity
95%
Smiles
N#Cc1ccccc1

Chemical Information

Benzonitrile

Benzonitrile is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a phenyl group. It is a nitrile and a member of benzenes.

CAS Number100-47-0
PubChem CID7505
IUPAC Namebenzonitrile
Molecular FormulaC7H5N
Molecular Weight103.12
XLogP1.6
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity103
SMILES
C1=CC=C(C=C1)C#N
InChI
InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
InChIKey
JFDZBHWFFUWGJE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzonitrile
CAS: 100-47-0
CID: 7505
Formula: C7H5N
MW: 103.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight103.12
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass103.042199164
Monoisotopic Mass103.042199164
Topological Polar Surface Area23.8 Ų
Heavy Atom Count8
Formal Charge0
Complexity103
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

Alternative Products

CatalogName
TRC-B204600-25GBenzonitrile
CS-T-48686Benzonitrile-d5
S-417Benzonitrile - 1ML
B03380-01Benzonitrile 99%
027337Benzonitrile for Synthesis
047965-014-Chloro Benzonitrile for Synthesis (p-Chloro benzonitrile)
047945-012-Chloro Benzonitrile for Synthesis (o-Chloro benzonitrile)
LBA268674- (Methanesulfonylamino) benzonitrile
KAA28232-014- (Benzylamino) benzonitrile
IKB74200-013- (Ethylamino) benzonitrile

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