3-Chlorocinnamic Acid - CAS 1866-38-2

Catalog:	BB014357
Product Name:	3-Chlorocinnamic Acid
CAS:	1866-38-2
Synonyms:	(E)-3-(3-chlorophenyl)-2-propenoic acid; (E)-3-(3-chlorophenyl)prop-2-enoic acid

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Computed Properties

IUPAC Name:	(E)-3-(3-chlorophenyl)prop-2-enoic acid
Description:	3-Chlorocinnamic Acid (CAS# 1866-38-2) is a useful research chemical.
Molecular Weight:	182.60
Molecular Formula:	C9H7ClO2
Canonical SMILES:	C1=CC(=CC(=C1)Cl)C=CC(=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+
InChI Key:	FFKGOJWPSXRALK-SNAWJCMRSA-N
Boiling Point:	326.2 °C at 760 mmHg
Density:	1.332 g/cm³
Appearance:	White crystalline powder
MDL:	MFCD00004384
LogP:	2.43780

Publication Number	Title	Priority Date
CN-112939755-A	Novel process for preparing 5-chloro-2, 3-dihydro-1-indanone	20210127
CN-112608275-A	Application of 2, 8-bis (trifluoromethyl) -4-hydroxyquinoline derivative in preparation and prevention and treatment of agricultural diseases	20201229
CN-112521910-A	Preparation method of high-strength bio-based adhesive for sponge	20201210
CN-112457179-A	Preparation method of 5-chloro-1-indanone	20201204
CN-111018735-A	Preparation method of cinnamamide	20191205

PMID	Publication Date	Title	Journal
21167710	20110501	Structure-activity relationships of trans-substituted-propenoic acid derivatives on the nicotinic acid receptor HCA2 (GPR109A)	Bioorganic & medicinal chemistry letters
19368353	20090422	Synthesis and structure--activity relationships of substituted cinnamic acids and amide analogues: a new class of herbicides	Journal of agricultural and food chemistry

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	189
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	182.0134572
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	182.0134572
Rotatable Bond Count:	2
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3