4-Chloro-2-(trifluoromethyl)aniline - CAS 445-03-4

Name: 4-Chloro-2-(trifluoromethyl)aniline
Brand: BOC Sciences
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Catalog:	BB025628
Product Name:	4-Chloro-2-(trifluoromethyl)aniline
CAS:	445-03-4
Synonyms:	4-chloro-2-(trifluoromethyl)aniline

Technical Data

IUPAC Name:	4-chloro-2-(trifluoromethyl)aniline
Description:	4-Chloro-2-(trifluoromethyl)aniline (CAS# 445-03-4) is a biologically active compound and useful building block. It can be transformed into a variety of valuable fluorine-containing molecules and heterocyclic compounds.
Molecular Weight:	195.57
Molecular Formula:	C7H5ClF3N
Canonical SMILES:	C1=CC(=C(C=C1Cl)C(F)(F)F)N
InChI:	InChI=1S/C7H5ClF3N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2
InChI Key:	CVINWVPRKDIGLL-UHFFFAOYSA-N
Boiling Point:	66-67 °C (3 mmHg)
Melting Point:	8.8 °C
Purity:	95 %
Density:	1.386 g/cm³
Appearance:	Colourless to light yellow liquid
Storage:	0-6 °C
MDL:	MFCD00007841
LogP:	3.52220

GHS Hazard Statement:	H302 (95.92%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P314, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
22074887	20120201	Vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 4-chloro-2-(trifluoromethyl) aniline based on DFT calculations	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
20033327	20100501	Non-target screening analysis of river water as compound-related base for monitoring measures	Environmental science and pollution research international

Complexity:	159
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.0062613
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	195.0062613
Rotatable Bond Count:	0
Topological Polar Surface Area:	26 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1