4-(Chlorodifluoromethoxy)aniline - CAS 39065-95-7

Catalog:	BB023831
Product Name:	4-(Chlorodifluoromethoxy)aniline
CAS:	39065-95-7
Synonyms:	4-[chloro(difluoro)methoxy]aniline; 4-[chloro(difluoro)methoxy]aniline

Technical Data

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Computed Properties

IUPAC Name:	4-[chloro(difluoro)methoxy]aniline
Description:	4-Chlorodifluoromethoxyaniline has been used as a reactant for the preparation of arylphthalazines as a potent and orally bioavailable inhibitor of VEGFR-2.
Molecular Weight:	193.58
Molecular Formula:	C7H6ClF2NO
Canonical SMILES:	C1=CC(=CC=C1N)OC(F)(F)Cl
InChI:	InChI=1S/C7H6ClF2NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2
InChI Key:	QDTUQGSYECRXDO-UHFFFAOYSA-N
Boiling Point:	231.9 °C at 760 mmHg
Density:	1.402 g/cm³
LogP:	3.01790

Publication Number	Title	Priority Date
WO-2021143927-A1	Compound acting as bcr-abl inhibitor	20200119
WO-2021048567-A1	New compounds and methods	20190911
CN-112300129-A	Heterocyclic compounds as BCR-ABL inhibitors	20190729
CN-112300130-A	Tricyclic compounds as BCR-ABL inhibitors	20190729
WO-2021018194-A1	Heterocyclic compounds as bcr-abl inhibitors	20190729

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	148
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	193.0105978
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	193.0105978
Rotatable Bond Count:	2
Topological Polar Surface Area:	35.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7