2-Fluoro-3-methoxycinnamic acid

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CAS Number

630424-82-7

MDL Number

MFCD11111002

Purity

=95%

Smiles

COc1cccc(\C=C\C(=O)O)c1F

Chemical Information

2-Fluoro-3-methoxycinnamic acid

CAS Number	630424-82-7
PubChem CID	55264685
IUPAC Name	(E)-3-(2-fluoro-3-methoxyphenyl)prop-2-enoic acid
Molecular Formula	C10H9FO3
Molecular Weight	196.17
XLogP	1.9
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	14
Formal Charge	0
Complexity	227

SMILES

COC1=CC=CC(=C1F)/C=C/C(=O)O

InChI

InChI=1S/C10H9FO3/c1-14-8-4-2-3-7(10(8)11)5-6-9(12)13/h2-6H,1H3,(H,12,13)/b6-5+

InChIKey

XWKXMMLZGWSNHQ-AATRIKPKSA-N

Chemical Structure

2D Structure

CAS: 630424-82-7

CID: 55264685

Formula: C10H9FO3

MW: 196.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	196.17
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	196.05357231
Monoisotopic Mass	196.05357231
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	227
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
PC302299-01	3-Fluoro-2-methoxycinnamic acid
PC302360-01	5-Fluoro-2-methoxycinnamic acid
PC902714	2-Fluoro-4-methoxycinnamic acid
PC408261	2-Fluoro-5-methoxycinnamic acid
PC302592	4-Fluoro-2-methoxycinnamic acid
PC302055	3-Fluoro-4-methoxycinnamic acid
BUP15767	2-Methoxycinnamic acid
OR21169-01	2-Methoxycinnamic acid
OR6573-01	3-Methoxycinnamic acid
PC302951-01	3-Chloro-5-fluoro-4-methoxycinnamic acid

Catalog	Name
FF67515-01	3-Fluoro-4-methoxycinnamic acid
C7194-100	2-Methoxycinnamic acid
sc-231805	3-Methoxycinnamic acid
sc-227660	Cis-2-Methoxycinnamic acid
TN6874	Trans-2-Methoxycinnamic Acid
HY-N1386R-01	2-Methoxycinnamic acid (Standard)