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2-Cyanobenzoic Acid

CAT: 0572-TRC-C962353-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-C962353-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3839-22-3
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
OC(=O)c1ccccc1C#N
Molecular Formula
C8 H5 N O2
Molecular Weight
147.131
InChI
InChI=1S/C8H5NO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,(H,10,11)
Additionnal Information
IUPAC name: 2-cyanobenzoic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2-Cyanobenzoic acid
CAS Number3839-22-3
PubChem CID138061
IUPAC Name2-cyanobenzoic acid
Molecular FormulaC8H5NO2
Molecular Weight147.13
XLogP1.2
Topological Polar Surface Area61.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity203
SMILES
C1=CC=C(C(=C1)C#N)C(=O)O
InChI
InChI=1S/C8H5NO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,(H,10,11)
InChIKey
DTNSDCJFTHMDAK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Cyanobenzoic acid
CAS: 3839-22-3
CID: 138061
Formula: C8H5NO2
MW: 147.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight147.13
XLogP31.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass147.032028402
Monoisotopic Mass147.032028402
Topological Polar Surface Area61.1 Ų
Heavy Atom Count11
Formal Charge0
Complexity203
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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