4-Fluorocinnamic acid

CAT: 0926-FF30854-01Size: 250 gDry Ice: NoHazardous: No

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CAT#:0926-FF30854-01Size:250 g

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CAS Number

459-32-5

MDL Number

MFCD00004395

Smiles

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

Molecular Formula

C9H7FO2

Molecular Weight

166.15 g/mol

Controlled

Chemical Information

3-(4-Fluorophenyl)-2-propenoic acid

CAS Number	459-32-5
PubChem CID	98070
IUPAC Name	3-(4-fluorophenyl)prop-2-enoic acid
Molecular Formula	C9H7FO2
Molecular Weight	166.15
XLogP	1.9
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	181

SMILES

C1=CC(=CC=C1C=CC(=O)O)F

InChI

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

InChIKey

ISMMYAZSUSYVQG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 459-32-5

CID: 98070

Formula: C9H7FO2

MW: 166.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	166.15
XLogP3	1.9
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	181
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes