Methyl 2-Amino-5-(trifluoromethyl)benzoate - CAS 117324-58-0

Catalog:	BB003926
Product Name:	Methyl 2-Amino-5-(trifluoromethyl)benzoate
CAS:	117324-58-0
Synonyms:	2-amino-5-(trifluoromethyl)benzoic acid methyl ester; methyl 2-amino-5-(trifluoromethyl)benzoate

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Computed Properties

IUPAC Name:	methyl 2-amino-5-(trifluoromethyl)benzoate
Description:	Methyl 2-Amino-5-(trifluoromethyl)benzoate (CAS# 117324-58-0) is a useful research chemical.
Molecular Weight:	219.16
Molecular Formula:	C9H8F3NO2
Canonical SMILES:	COC(=O)C1=C(C=CC(=C1)C(F)(F)F)N
InChI:	InChI=1S/C9H8F3NO2/c1-15-8(14)6-4-5(9(10,11)12)2-3-7(6)13/h2-4H,13H2,1H3
InChI Key:	QGFUDNJZHZNPCS-UHFFFAOYSA-N
Boiling Point:	265.932 °C at 760 mmHg
Density:	1.344 g/cm³
MDL:	MFCD08234902
LogP:	2.65540

Publication Number	Title	Priority Date
CN-112079859-A	Polycyclic aromatic compound and application thereof in electroluminescent device	20200924
WO-2020261114-A1	2,3-dihydroquinazolin compounds as nav1.8 inhibitors	20190627
WO-2019241469-A1	Nonmuscle myosin ii inhibitors for substance use relapse	20180614
AU-2019285034-A1	Nonmuscle myosin II inhibitors for substance use relapse	20180614
CN-112584832-A	Non-muscle myosin II inhibitors for substance use relapse	20180614

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GHS Hazard Statement:	H302 (100%): 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:	242
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	219.05071298
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	219.05071298
Rotatable Bond Count:	2
Topological Polar Surface Area:	52.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.8