Ketoprofen EP Impurity G

CAT: 1299-RM-K200607-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-K200607-01Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

5537-71-3

Synonyms

3- (1-Cyanoethyl) benzoic Acid

Molecular Formula

C10H9NO2

Molecular Weight

175.18

Target Alternative Name

Ketoprofen

Product Name Synonym

3- (1-Cyanoethyl) benzoic Acid

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