3-Cyanobenzoic acid

CAT: 0926-FC48437-01Size: 0.25 kgDry Ice: NoHazardous: No

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CAT#:0926-FC48437-01Size:0.25 kg

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CAS Number

1877-72-1

Synonyms

M-Cyanobenzoic acid;3-Carboxybenzonitrile

MDL Number

MFCD00002486

Smiles

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

Molecular Formula

C8H5O2N

Molecular Weight

147.13 g/mol

Controlled

Chemical Information

3-Cyanobenzoic acid

CAS Number	1877-72-1
PubChem CID	15875
IUPAC Name	3-cyanobenzoic acid
Molecular Formula	C8H5NO2
Molecular Weight	147.13
XLogP	1.5
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	203

SMILES

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

InChI

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

InChIKey

GYLKKXHEIIFTJH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1877-72-1

CID: 15875

Formula: C8H5NO2

MW: 147.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	147.13
XLogP3	1.5
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	203
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

Catalog	Name
LAC68526-01	3-chloro-4-cyanobenzoic acid
FC10902-01	4-Cyanobenzoic acid
FB12102-01	3-Bromo-5-cyanobenzoic acid
PDA89183-01	2-Chloro-5-cyanobenzoic acid
PCA63000-01	2-amino-4-cyanobenzoic acid
VIB61612-01	2-Bromo-5-cyanobenzoic acid
FC71232-01	4-Cyanobenzoic acid ethyl ester
FCA69650-01	4-Cyanobenzoic acid tert-butyl ester
FAA96183-01	3,3-oxydipropanoic acid
CAA36661-01	3,3-Difluorobutanoic acid

Catalog	Name
269707-01	3-Cyanobenzoic acid
TRC-C962315-10G	3-Cyanobenzoic Acid Methyl Ester
OR95042-01	3-Chloro-5-cyanobenzoic acid
MBS6041258-01	4-Cyanobenzoic Acid
sc-230234	2-Cyanobenzoic acid
261969-01	3-Bromo-5-cyanobenzoic acid
430968-01	4-Bromo-3-cyanobenzoic acid
OR1061568-01	3-Bromo-4-cyanobenzoic acid
OR47861-01	4-Amino-3-cyanobenzoic acid
231864-01	3-Cyanobenzoic acid 99+% (HPLC)