3-Cyanoethylbenzoic acid

CAT: 0926-FC05759Size: 0.5 KgDry Ice: NoHazardous: No

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CAT#:0926-FC05759Size:0.5 Kg

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CAS Number

5537-71-3

MDL Number

MFCD00002520

Smiles

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

Molecular Formula

C10H9NO2

Molecular Weight

175.18 g/mol

Controlled

Chemical Information

3-(1-Cyanoethyl)benzoic acid

3-(1-cyanoethyl)benzoic acid is benzoic acid meta-substituted with a 1-cyanoethyl group.

CAS Number	5537-71-3
PubChem CID	98370
IUPAC Name	3-(1-cyanoethyl)benzoic acid
Molecular Formula	C10H9NO2
Molecular Weight	175.18
XLogP	2.2
Topological Polar Surface Area	61.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	241

SMILES

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

InChI

InChI=1S/C10H9NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,1H3,(H,12,13)

InChIKey

IRYIYPWRXROPSX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5537-71-3

CID: 98370

Formula: C10H9NO2

MW: 175.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	175.18
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	175.063328530
Monoisotopic Mass	175.063328530
Topological Polar Surface Area	61.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	241
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FC70223	3-Cyanomethylbenzoic acid methyl ester
FAA96183-01	3,3-oxydipropanoic acid
DAA17774-01	3,3-Dimethylpentanoic acid
CAA36661-01	3,3-Difluorobutanoic acid
FD79195-01	3,3-Difluoropentanedioic Acid
FD33667-01	3,3-Diphenylpropionic acid
IWC69923-01	3,3-Difluoropentanoic acid
RLC35226-01	3,3-Dicyclobutylpropanoic acid
KAC89705	3,3-difluorocyclopentanecarboxylic acid
FD33699-01	3,3-Dimethylglutaric acid

Catalog	Name
34825450-01	3,3',5-Triiodothyroacetic acid, free acid
C7173-500	3,3-Dimethylglutaric acid
TRC-D445368-10MG	3,3-Difluorocyclopentanecarboxylic Acid
TRC-D491725-25G	3,3-Diphenylpropionic Acid
HY-W016614	3,3'-Thiodipropanoic acid
TRC-D263058-250MG	3,3'-Diselenobispropionic Acid
sc-209691	3,3'-Dithiobisbenzoic Acid
sc-347292	3,3-dicyclopropylpropanoic acid
sc-276430	3,3-difluoropentanedioic acid
OR83892-01	3,3-Dimethoxypropanoic acid