3-Chlorocinnamic acid

CAT: 0926-FC71049-02Size: 250 gDry Ice: NoHazardous: No

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CAT#:0926-FC71049-02Size:250 g

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CAS Number

1866-38-2

MDL Number

MFCD00004384

Smiles

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

Molecular Formula

C9H7ClO2

Molecular Weight

182.6 g/mol

Controlled

Chemical Information

2-Propenoic acid, 3-(3-chlorophenyl)-

CAS Number	1866-38-2
PubChem CID	735250
IUPAC Name	(E)-3-(3-chlorophenyl)prop-2-enoic acid
Molecular Formula	C9H7ClO2
Molecular Weight	182.60
XLogP	2.3
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	189

SMILES

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

InChI

InChI=1S/C9H7ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+

InChIKey

FFKGOJWPSXRALK-SNAWJCMRSA-N

Chemical Structure

2D Structure

CAS: 1866-38-2

CID: 735250

Formula: C9H7ClO2

MW: 182.60

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	182.60
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	182.0134572
Monoisotopic Mass	182.0134572
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
FC71201-01	2-Chlorocinnamic acid
FB70087-01	4-Bromo-2-chlorocinnamic acid
FAA96183-01	3,3-oxydipropanoic acid
DAA17774-01	3,3-Dimethylpentanoic acid
CAA36661-01	3,3-Difluorobutanoic acid
FD79195-01	3,3-Difluoropentanedioic Acid
FD33667-01	3,3-Diphenylpropionic acid
IWC69923-01	3,3-Difluoropentanoic acid
RLC35226-01	3,3-Dicyclobutylpropanoic acid
FD33699-01	3,3-Dimethylglutaric acid