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o-Tolyl Cyanide

CAT: 0572-TRC-T536605-10GSize: 10 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-T536605-10GSize:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
529-19-1
Hazard Statement
Combustible liquid and vapour.
Purity
>95% (HPLC)
Smiles
Cc1ccccc1C#N
Molecular Formula
C8 H7 N
Molecular Weight
117.15
InChI
InChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3
Additionnal Information
IUPAC name: 2-methylbenzonitrile
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2-Methylbenzonitrile

O-tolunitrile is a light blue clear liquid. (NTP, 1992)

CAS Number529-19-1
PubChem CID10721
IUPAC Name2-methylbenzonitrile
Molecular FormulaC8H7N
Molecular Weight117.15
XLogP2.2
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity131
SMILES
CC1=CC=CC=C1C#N
InChI
InChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3
InChIKey
NWPNXBQSRGKSJB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Methylbenzonitrile
CAS: 529-19-1
CID: 10721
Formula: C8H7N
MW: 117.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight117.15
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass117.057849228
Monoisotopic Mass117.057849228
Topological Polar Surface Area23.8 Ų
Heavy Atom Count9
Formal Charge0
Complexity131
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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