3- (3-Fluorophenyl) propanoic acid

CAT: 0127-PC2030-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-PC2030-01Size:1 g

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CAS Number

458-45-7

Synonyms

3- (3-Fluorophenyl) propionic acid, 3-Fluorohydrocinnamic acid

MDL Number

MFCD01310821

Purity

98%

Smiles

OC(=O)CCc1cccc(F)c1

Chemical Information

3-(3-Fluorophenyl)propionic acid

CAS Number	458-45-7
PubChem CID	2737489
IUPAC Name	3-(3-fluorophenyl)propanoic acid
Molecular Formula	C9H9FO2
Molecular Weight	168.16
XLogP	1.8
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	12
Formal Charge	0
Complexity	159

SMILES

C1=CC(=CC(=C1)F)CCC(=O)O

InChI

InChI=1S/C9H9FO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)

InChIKey

UBLMRADOKLXLCD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 458-45-7

CID: 2737489

Formula: C9H9FO2

MW: 168.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	168.16
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	168.05865769
Monoisotopic Mass	168.05865769
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	159
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

Catalog	Name
PC110590-01	2- (3-Fluorophenyl) propanoic acid
PC4174G-01	3- (4-Fluorophenyl) propanoic acid
PC0312-01	3- (2-Fluorophenyl) propanoic acid
PC6367-01	3-[ (3-Fluorophenyl) amino]propanoic acid
PC1004351-01	3-Acetamido-3- (4-fluorophenyl) propanoic acid
PC107250	3-[ (4-Fluorophenyl) carbamoyl]propanoic acid
PC2927-01	3-[ (2-Fluorophenyl) amino]propanoic acid
PC101386-01	3- (3-Bromo-5-fluorophenyl) propanoic acid
PC901542-01	3- (3-Bromo-2-fluorophenyl) propanoic acid
PC3345	3- (Benzoylamino) -3- (4-fluorophenyl) propanoic acid

Catalog	Name
QCA48732-01	2- (3-fluorophenyl) propanoic acid
HY-W028185-01	3- (4-Fluorophenyl) propanoic acid
AK HC T308-01	3-amino-3- (3-fluorophenyl) propanoic acid
sc-344723A	3-[ (2-fluorophenyl) sulfonyl]propanoic acid
sc-275874	3-[ (2-fluorophenyl) thio]propanoic acid
sc-345776A	3-[ (4-fluorophenyl) sulfonyl]propanoic acid
sc-312305	3-Amino-3- (2-fluorophenyl) propanoic acid
GTR19259156-01	3- (4-chloro-3-fluorophenyl) propanoic acid
CFA42580	3- (4-Bromo-3-fluorophenyl) propanoic acid
LAC72964-01	3- (2-Chloro-3-fluorophenyl) propanoic acid