Methyl 3,4,5-Trifluorobenzoate - CAS 773873-72-6

Catalog:	BB035919
Product Name:	Methyl 3,4,5-Trifluorobenzoate
CAS:	773873-72-6
Synonyms:	3,4,5-trifluorobenzoic acid methyl ester; methyl 3,4,5-trifluorobenzoate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	methyl 3,4,5-trifluorobenzoate
Description:	Methyl 3,4,5-Trifluorobenzoate (CAS# 773873-72-6) is a useful research chemical.
Molecular Weight:	190.12
Molecular Formula:	C8H5F3O2
Canonical SMILES:	COC(=O)C1=CC(=C(C(=C1)F)F)F
InChI:	InChI=1S/C8H5F3O2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,1H3
InChI Key:	NBBPHMUHCCIOJQ-UHFFFAOYSA-N
Boiling Point:	211.1 °C / 760 mmHg
Density:	1.358 g/cm³
Storage:	Sealed in dry. Keep cold.
MDL:	MFCD06200977
LogP:	1.89050

Publication Number	Title	Priority Date
WO-2021032582-A1	Pyrazolo[4,3-c]pyridine derivatives and pharmaceutical compositions thereof for the treatment of inflammatory disorders	20190819
WO-2020097012-A1	Substituted tolyl as fungicides	20181106
TW-202026284-A	Substituted tolyl fungicides	20181106
CN-113260610-A	Substituted tolyl fungicides	20181106
EP-3877365-A1	Substituted tolyl as fungicides	20181106

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[87-88-7]
Chloranilic acid
[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[55441-25-3]
1-(2-Cyanophenyl)urea

GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	186
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	190.02416388
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	190.02416388
Rotatable Bond Count:	2
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1