3-Methylcinnamic Acid - CAS 3029-79-6

Catalog:	BB020539
Product Name:	3-Methylcinnamic Acid
CAS:	3029-79-6
Synonyms:	(E)-3-(3-methylphenyl)-2-propenoic acid; (E)-3-(3-methylphenyl)prop-2-enoic acid

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Computed Properties

IUPAC Name:	(E)-3-(3-methylphenyl)prop-2-enoic acid
Description:	3-Methylcinnamic Acid (CAS# 3029-79-6) is a useful research chemical.
Molecular Weight:	162.19
Molecular Formula:	C10H10O2
Canonical SMILES:	CC1=CC=CC(=C1)C=CC(=O)O
InChI:	InChI=1S/C10H10O2/c1-8-3-2-4-9(7-8)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+
InChI Key:	JZINNAKNHHQBOS-AATRIKPKSA-N
Boiling Point:	298.3 ℃ at 760 mmHg
Melting Point:	116-119°C
Flash Point:	203.9°C
Purity:	98.0%
Appearance:	White crystalline powder
LogP:	2.09280

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
WO-2021200028-A1	Prepreg, fiber-reinforced composite material, high-pressure gas storage tank, method for producing prepreg, and method for producing high-pressure gas storage tank	20200401
WO-2021193349-A1	Hydrophilic oil repellent polymer	20200324
JP-2021147514-A	Copolymers containing benzotriazole-based UV absorbing units and their compositions	20200319
WO-2021187344-A1	Copolymer including benzotriazole-based ultraviolet-absorbing unit and composition thereof	20200319

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

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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:	2.5