2'-Chloro-5'-nitroacetophenone - CAS 23082-50-0

Catalog:	BB017916
Product Name:	2'-Chloro-5'-nitroacetophenone
CAS:	23082-50-0
Synonyms:	1-(2-chloro-5-nitrophenyl)ethanone; 1-(2-chloro-5-nitrophenyl)ethanone

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Computed Properties

IUPAC Name:	1-(2-chloro-5-nitrophenyl)ethanone
Description:	2'-Chloro-5'-nitroacetophenone (CAS# 23082-50-0) is a useful research chemical.
Molecular Weight:	199.59
Molecular Formula:	C8H6ClNO3
Canonical SMILES:	CC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])Cl
InChI:	InChI=1S/C8H6ClNO3/c1-5(11)7-4-6(10(12)13)2-3-8(7)9/h2-4H,1H3
InChI Key:	PNXVQYABDFYOFY-UHFFFAOYSA-N
Boiling Point:	244.8 °C at 760 mmHg
Density:	1.378 g/cm³
LogP:	2.97400

Publication Number	Title	Priority Date
CN-111056994-A	Preparation method of vismodegib	20181016
CN-111056994-B	Preparation method of vismodegib	20181016
CN-107200708-B	Preparation method of vismodegib	20170527
CA-3014314-A1	Substituted 1,2,3-triazoles as nr2b-selective nmda modulators	20160210
EP-3414233-A1	Substituted 1,2,3-triazoles as nr2b-selective nmda modulators	20160210

PMID	Publication Date	Title	Journal
17375954	20070413	One-pot synthesis of substituted 2-aminobenzo[b]thiophenes	The Journal of organic chemistry

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P201, P202, P261, P264, P271, P280, P281, P302+P352, P304+P340, P305+P351+P338, P308+P313, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	226
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	199.0036207
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	199.0036207
Rotatable Bond Count:	1
Topological Polar Surface Area:	62.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2