4-Cyanobenzoic Acid

CAT: 0572-TRC-C962325-25GSize: 25 gDry Ice: NoHazardous: No

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CAT#:0572-TRC-C962325-25GSize:25 g

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CAS Number

619-65-8

Synonyms

p-Cyanobenzoic Acid; 4-Carboxybenzonitrile; NSC 6306; p-Carboxybenzonitrile; p-Cyanobenzoic Acid;

Hazard Statement

No Data Available

Smiles

OC(=O)c1ccc(cc1)C#N

Molecular Formula

C8H5NO2

Molecular Weight

147.13

Shipping Conditions

Room Temperature

Storage Conditions

+4°C

Chemical Information

4-Cyanobenzoic acid

CAS Number	619-65-8
PubChem CID	12087
IUPAC Name	4-cyanobenzoic acid
Molecular Formula	C8H5NO2
Molecular Weight	147.13
XLogP	1.6
Topological Polar Surface Area	61.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	195

SMILES

C1=CC(=CC=C1C#N)C(=O)O

InChI

InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)

InChIKey

ADCUEPOHPCPMCE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 619-65-8

CID: 12087

Formula: C8H5NO2

MW: 147.13

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	147.13
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	147.032028402
Monoisotopic Mass	147.032028402
Topological Polar Surface Area	61.1 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	195
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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FC10902-01	4-Cyanobenzoic acid
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OR97020	4-Chloro-2-cyanobenzoic acid
SEA73876	4-Chloro-3-cyanobenzoic acid
PCA63000-01	2-amino-4-cyanobenzoic acid
430968-01	4-Bromo-3-cyanobenzoic acid
OR1061568-01	3-Bromo-4-cyanobenzoic acid
OR47861-01	4-Amino-3-cyanobenzoic acid
OR47860-01	4-Amino-2-cyanobenzoic acid

4-Cyanobenzoic Acid

Chemical Information

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