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8-Chloro-2H-benzo[b][1,4]oxazin-3(4H)-one

8-Chloro-2H-benzo[b][1,4]oxazin-3(4H)-one - CAS 57245-31-5

Catalog:	BB029614
Product Name:	8-Chloro-2H-benzo[b][1,4]oxazin-3(4H)-one
CAS:	57245-31-5
Synonyms:	8-chloro-4H-1,4-benzoxazin-3-one; 8-chloro-4H-1,4-benzoxazin-3-one

Technical Data

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Computed Properties

IUPAC Name:	8-chloro-4H-1,4-benzoxazin-3-one
Description:	8-Chloro-2H-benzo[b][1,4]oxazin-3(4H)-one (CAS# 57245-31-5 ) is a useful research chemical.
Molecular Weight:	183.59
Molecular Formula:	C8H6ClNO2
Canonical SMILES:	C1C(=O)NC2=C(O1)C(=CC=C2)Cl
InChI:	InChI=1S/C8H6ClNO2/c9-5-2-1-3-6-8(5)12-4-7(11)10-6/h1-3H,4H2,(H,10,11)
InChI Key:	MRMNWSPHQCJZBC-UHFFFAOYSA-N
Boiling Point:	362.652 °C at 760 mmHg
Density:	1.393 g/cm³
LogP:	1.80890

Publication Number	Title	Priority Date
CA-2932056-A1	Fused imidazole and pyrazole derivatives as modulators of tnf activity	20131209
EP-3080115-A1	Fused imidazole and pyrazole derivatives as modulators of tnf activity	20131209
EP-3080115-B1	Fused imidazole and pyrazole derivatives as modulators of tnf activity	20131209
ES-2733927-T3	Condensed imidazole and pyrazole derivatives as modulators of TNF activity	20131209
JP-2016539961-A	Condensed imidazole and pyrazole derivatives as modulators of TNF activity	20131209

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	198
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	183.0087061
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	183.0087061
Rotatable Bond Count:	0
Topological Polar Surface Area:	38.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5