2-Methylcinnamic acid, predominantly trans - CAS 2373-76-4

Catalog:	BB018164
Product Name:	2-Methylcinnamic acid, predominantly trans
CAS:	2373-76-4
Synonyms:	(E)-3-(2-methylphenyl)prop-2-enoic acid

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Computed Properties

IUPAC Name:	(E)-3-(2-methylphenyl)prop-2-enoic acid
Description:	2-Methylcinnamic acid, predominantly trans (CAS# 2373-76-4) is a useful research chemical.
Molecular Weight:	162.19
Molecular Formula:	C10H10O2
Canonical SMILES:	CC1=CC=CC=C1C=CC(=O)O
InChI:	InChI=1S/C10H10O2/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
InChI Key:	RSWBWHPZXKLUEX-VOTSOKGWSA-N
Boiling Point:	293.5 °C at 760 mmHg
Melting Point:	175-177 °C
Flash Point:	199.3°C
Purity:	95 %
Density:	1.147 g/cm³
Appearance:	White crystal
MDL:	MFCD00016841
LogP:	2.09280
Refractive Index:	1.602

Publication Number	Title	Priority Date
CN-112608275-A	Application of 2, 8-bis (trifluoromethyl) -4-hydroxyquinoline derivative in preparation and prevention and treatment of agricultural diseases	20201229
CN-111807952-A	Novel compound participating in lipid metabolism and preparation method thereof	20200616
JP-2021147514-A	Copolymers containing benzotriazole-based UV absorbing units and their compositions	20200319
CN-111217694-A	method for selectively reducing carbon-carbon double bond in Î±, beta-unsaturated carbonyl compound	20200212
WO-2021119554-A1	Compositions and methods for potentiating immune activity	20191212

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
17945485	20080701	Antifungal activity of cinnamaldehyde and eugenol congeners against wood-rot fungi	Bioresource technology

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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:	184
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	162.068079557
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	162.068079557
Rotatable Bond Count:	2
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3