4-Chlorocinnamic acid - CAS 1615-02-7

Name: 4-Chlorocinnamic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB011748
Product Name:	4-Chlorocinnamic acid
CAS:	1615-02-7
Synonyms:	(E)-3-(4-chlorophenyl)prop-2-enoic acid

Technical Data

IUPAC Name:	(E)-3-(4-chlorophenyl)prop-2-enoic acid
Description:	4-Chlorocinnamic acid (CAS# 1615-02-7) is a derivative of Cinnamic Acid (C442030) and plays an important role in the development of plants. 4-Chlorocinnamic Acid may also show potential antimicrobial, antioxidant, anti-inflammatory, and antitumoral activity.
Molecular Weight:	182.60
Molecular Formula:	C9H7ClO2
Canonical SMILES:	C1=CC(=CC=C1C=CC(=O)O)Cl
InChI:	InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+
InChI Key:	GXLIFJYFGMHYDY-ZZXKWVIFSA-N
Boiling Point:	325.3 °C at 760 mmHg
Melting Point:	246-250 °C
Purity:	95 %
Density:	1.332 g/cm³
Appearance:	White to light yellow crystal powder
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00004396
LogP:	2.43780

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
21543072	20110610	The design and use of a simple System Suitability Test Mix for generic reverse phase high performance liquid chromatography-mass spectrometry systems and the implications for automated system monitoring using global software tracking	Journal of chromatography. A
21167710	20110501	Structure-activity relationships of trans-substituted-propenoic acid derivatives on the nicotinic acid receptor HCA2 (GPR109A)	Bioorganic & medicinal chemistry letters
15125954	20040607	Structure-activity relationships of trans-cinnamic acid derivatives on alpha-glucosidase inhibition	Bioorganic & medicinal chemistry letters

Complexity:	181
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:	2.4