2-Cyano-3-phenylpropionic acid

CAT: 0127-OR963908-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR963908-01Size:250 mg

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CAS Number

5331-42-0

MDL Number

MFCD00205073

Purity

98%

Smiles

OC(=O)C(Cc1ccccc1)C#N

Chemical Information

2-Cyano-3-phenylpropionic acid

CAS Number	5331-42-0
PubChem CID	220055
IUPAC Name	2-cyano-3-phenylpropanoic acid
Molecular Formula	C10H9NO2
Molecular Weight	175.18
XLogP	1.7
Topological Polar Surface Area	61.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	222

SMILES

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

InChI

InChI=1S/C10H9NO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6H2,(H,12,13)

InChIKey

VKFDROJPHCZDTC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5331-42-0

CID: 220055

Formula: C10H9NO2

MW: 175.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	175.18
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	175.063328530
Monoisotopic Mass	175.063328530
Topological Polar Surface Area	61.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	222
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
OR73174-01	3-Cyano-2-phenylpropanoic acid
OR471633-01	2-Hydroxy-3-phenylpropionic acid
OR10046-01	3-Phenylpropionic acid
OR304086-01	(S) - (+) -2-Phenylpropionic acid
OR304085-01	(R) - (-) -2-Phenylpropionic acid
OR1055833-01	(R) -2-Bromo-3-phenylpropionic acid
OR908094-01	3-Cyano-3-phenylpropanoic acid
PC510212	3,3,3-Trifluoro-2-phenylpropionic acid
OR911731-01	(R) -2-Hydroxy-3-phenylpropionic acid
OR1056816-01	(R) -2- (2-Aminoacetylamino) -3-phenylpropionic acid

Catalog	Name
sc-265650	2-Cyano-3-phenylpropionic acid
C7131-100	2-Phenylpropionic acid
MBS579728	3-Phenylpropionic acid
sc-259508	2-Aminomethyl-3-phenylpropionic acid
abx181028-01	2-Bromo-3-phenylpropionic acid
284501-01	2'-Methoxy-3-phenylpropionic acid
sc-255569	(S) - (+) -2-Phenylpropionic acid
288183-01	S- (+) -2-Phenylpropionic acid
P15043-01	(R) - (-) -2-Phenylpropionic acid
GCA53985-01	3,3,3-Trifluoro-2-phenylpropionic acid