5-Amino-2-methoxybenzotrifluoride - CAS 393-15-7

Catalog:	BB023936
Product Name:	5-Amino-2-methoxybenzotrifluoride
CAS:	393-15-7
Synonyms:	4-methoxy-3-(trifluoromethyl)aniline; 4-methoxy-3-(trifluoromethyl)aniline

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Computed Properties

IUPAC Name:	4-methoxy-3-(trifluoromethyl)aniline
Description:	5-Amino-2-methoxybenzotrifluoride (CAS# 393-15-7) is a useful research chemical compound.
Molecular Weight:	191.15
Molecular Formula:	C8H8F3NO
Canonical SMILES:	COC1=C(C=C(C=C1)N)C(F)(F)F
InChI:	InChI=1S/C8H8F3NO/c1-13-7-3-2-5(12)4-6(7)8(9,10)11/h2-4H,12H2,1H3
InChI Key:	CQJCPOVTPNWVBW-UHFFFAOYSA-N
Boiling Point:	112 ℃
Purity:	98 %
Density:	1.28 g/cm³
Solubility:	Insoluble in water
Appearance:	Light brown crystalline powder
MDL:	MFCD00043460
LogP:	2.87740

Publication Number	Title	Priority Date
WO-2021001661-A1	Antibacterial and antiparasitic quinoxaline-2,3-diamine derivatives	20190704
CN-110028439-B	Phthalimide derivative and preparation method and application thereof	20190425
WO-2020205501-A1	Complement modulators and related methods	20190329
WO-2019166639-A1	Substituted benzodiazoles and use thereof in therapy	20180301
CN-112074511-A	Substituted benzodiazoles and their use in therapy	20180301

PMID	Publication Date	Title	Journal
22347000	20120201	4-Meth-oxy-3-(trifluoro-meth-yl)aniline	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H302 (83.33%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	171
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	191.05579836
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	191.05579836
Rotatable Bond Count:	1
Topological Polar Surface Area:	35.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1