Ketoprofen EP Impurity H

CAT: 1299-RM-K200608-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-K200608-01Size:10 mg

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

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CAS Number

5689-33-8

Synonyms

3- (Cyanomethyl) benzoic Acid

Molecular Formula

C9H7NO2

Molecular Weight

161.16

Target Alternative Name

Ketoprofen

Product Name Synonym

3- (Cyanomethyl) benzoic Acid

Chemical Information

3-(Cyanomethyl)benzoic acid

CAS Number	5689-33-8
PubChem CID	15520851
IUPAC Name	3-(cyanomethyl)benzoic acid
Molecular Formula	C9H7NO2
Molecular Weight	161.16
XLogP	1.3
Topological Polar Surface Area	61.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	216

SMILES

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

InChI

InChI=1S/C9H7NO2/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6H,4H2,(H,11,12)

InChIKey

DATIHVJZEPOWPT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5689-33-8

CID: 15520851

Formula: C9H7NO2

MW: 161.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	161.16
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	161.047678466
Monoisotopic Mass	161.047678466
Topological Polar Surface Area	61.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	216
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