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3-(Trifluoromethyl)cinnamic acid, predominantly trans

3-(Trifluoromethyl)cinnamic acid, predominantly trans - CAS 779-89-5

Catalog:	BB036095
Product Name:	3-(Trifluoromethyl)cinnamic acid, predominantly trans
CAS:	779-89-5
Synonyms:	(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
Description:	Had sedative hypnotic activity in mice, showing potent inhibition of spontaneous motility.
Molecular Weight:	216.16
Molecular Formula:	C10H7F3O2
Canonical SMILES:	C1=CC(=CC(=C1)C(F)(F)F)C=CC(=O)O
InChI:	InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+
InChI Key:	KSBWHDDGWSYETA-SNAWJCMRSA-N
Boiling Point:	289.6 °C at 760 mmHg
Purity:	> 99.0 % (T)
Density:	1.363 g/cm³
Appearance:	White solid
MDL:	MFCD00004393
LogP:	2.80320

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Related Functional Groups

Carbonyl Compounds

[17746-05-3]
Undecanoyl chloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[55441-25-3]
1-(2-Cyanophenyl)urea
[2168559-63-3]
2-(6-Methyl-2-pyridyl)acetic Acid Hydrochloride
[104496-91-5]
2-(Pyridin-2-ylthio)acetohydrazide

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:	258
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	216.03981395
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	216.03981395
Rotatable Bond Count:	2
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3