3-Fluorocinnamic acid

CAT: 0926-FF36874-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0926-FF36874-01Size:25 g

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CAS Number

20595-30-6

MDL Number

MFCD00004383

Smiles

C1=CC (=CC (=C1) F) /C=C/C (=O) O

Molecular Formula

C9H7FO2

Molecular Weight

166.15 g/mol

Controlled

Chemical Information

(2E)-3-(3-Fluorophenyl)-2-propenoic acid

RN given refers to (E)-isomer; structure given in first source

CAS Number	20595-30-6
PubChem CID	1551219
IUPAC Name	(E)-3-(3-fluorophenyl)prop-2-enoic acid
Molecular Formula	C9H7FO2
Molecular Weight	166.15
XLogP	2
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	189

SMILES

C1=CC(=CC(=C1)F)/C=C/C(=O)O

InChI

InChI=1S/C9H7FO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+

InChIKey

RTSIUKMGSDOSTI-SNAWJCMRSA-N

Chemical Structure

2D Structure

CAS: 20595-30-6

CID: 1551219

Formula: C9H7FO2

MW: 166.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	166.15
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	166.04300762
Monoisotopic Mass	166.04300762
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	189
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FF30854-01	4-Fluorocinnamic acid
TEA40966-01	α-Cyano-4-fluorocinnamic acid
FC67942	4-Chloro-2-fluorocinnamic acid
FC79506-01	2-Chloro-6-fluorocinnamic acid
FC70096-01	2-Chloro-4-fluorocinnamic acid
FB67812-01	2-Bromo-5-fluorocinnamic acid
FAA96183-01	3,3-oxydipropanoic acid
CAA36661-01	3,3-Difluorobutanoic acid
DAA17774-01	3,3-Dimethylpentanoic acid
RLC35226-01	3,3-Dicyclobutylpropanoic acid