2- (3-Cyanophenyl) propanoic acid

CAT: 0926-ZZB72552-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-ZZB72552-01Size:50 mg

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CAS Number

1249725-52-7

MDL Number

MFCD16748914

Smiles

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

Molecular Formula

C10H9NO2

Molecular Weight

175.18 g/mol

Controlled

Chemical Information

2-(3-Cyanophenyl)propanoic acid

CAS Number	1249725-52-7
PubChem CID	53249551
IUPAC Name	2-(3-cyanophenyl)propanoic acid
Molecular Formula	C10H9NO2
Molecular Weight	175.18
XLogP	1.5
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(C1=CC=CC(=C1)C#N)C(=O)O

InChI

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

InChIKey

ZDFFEXKTLFPELQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1249725-52-7

CID: 53249551

Formula: C10H9NO2

MW: 175.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	175.18
XLogP3	1.5
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
MPA05200	2- (4-Cyanophenyl) propanoic acid
TAA17671-01	2-Cyano-3- (4-cyanophenyl) propanoic acid
IWC61581-01	3- (2-Bromo-4-cyanophenyl) propanoic acid
GQA73179-01	3-[ (4-Cyanophenyl) sulfanyl]propanoic acid
UQB53582-01	2-[ (4-Cyanophenyl) sulfanyl]propanoic acid
RAA64294-01	2-Propenoic acid, 3- (4-cyanophenyl) -, (E) -
YWB29343-01	3-[1- (4-Cyanophenyl) -2,5-dioxoimidazolidin-4-yl]propanoic acid
VSA00363-01	2- (3-Cyanophenyl) -2-methylpropanoic acid
BAC37663-01	2- (3-Cyanophenyl) -3-methylbutanoic acid
ZTB11352-01	2-[ (3-Cyanophenyl) methanesulfonamido]acetic acid

Catalog	Name
422853-01	3- (4-Cyanophenyl) propanoic acid
OR916736-01	3- (2-Cyanophenyl) propanoic acid
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OR78142-01	2- (4-Cyanophenyl) propanoic acid
428015-01	(3R) -3-Amino-3- (3-cyanophenyl) propanoic Acid
OR1064450-01	3-Amino-3- (3-cyanophenyl) propanoic acid hydrochloride
OR1060088-01	(R) -3-Amino-3- (3-cyanophenyl) propanoic acid
OR1055538-01	2-Amino-3- (3-cyanophenyl) propanoic acid hydrochloride