Methyl 2-Amino-3-(trifluoromethyl)benzoate - CAS 64321-95-5

Name: Methyl 2-Amino-3-(trifluoromethyl)benzoate
Brand: BOC Sciences
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Catalog:	BB032438
Product Name:	Methyl 2-Amino-3-(trifluoromethyl)benzoate
CAS:	64321-95-5
Synonyms:	2-amino-3-(trifluoromethyl)benzoic acid methyl ester; methyl 2-amino-3-(trifluoromethyl)benzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 2-amino-3-(trifluoromethyl)benzoate
Description:	Methyl 2-Amino-3-(trifluoromethyl)benzoate (CAS# 64321-95-5) 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)5-3-2-4-6(7(5)13)9(10,11)12/h2-4H,13H2,1H3
InChI Key:	COTQUWGKILPGMY-UHFFFAOYSA-N
Boiling Point:	262.1 °C at 760 mmHg
Density:	1.343 g/cm³
LogP:	2.65540

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Related Functional Groups

Amines and Anilines

[1820736-42-2]C11H11ClF3N3
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[1824357-78-9]C12H15N3
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[17583-40-3]C8H8N2
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Publication Number	Title	Priority Date
WO-2021003501-A1	Chemical compounds	20190703
WO-2020239999-A1	SMALL MOLECULE INHIBITORS OF NF-kB INDUCING KINASE	20190531
US-2021300918-A1	SMALL MOLECULE INHIBITORS OF NF-kB INDUCING KINASE	20190531
CN-111848601-A	Compound containing condensed ring, application thereof and pharmaceutical composition containing compound	20190430
WO-2020221074-A1	Compound containing fused ring, use thereof and pharmaceutical composition containing same	20190430

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
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5