2-Chloro-4-nitrobenzaldehyde - CAS 5568-33-2

Catalog:	BB029128
Product Name:	2-Chloro-4-nitrobenzaldehyde
CAS:	5568-33-2
Synonyms:	2-chloro-4-nitrobenzaldehyde; 2-chloro-4-nitrobenzaldehyde

Technical Data

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Computed Properties

IUPAC Name:	2-chloro-4-nitrobenzaldehyde
Description:	2-Chloro-4-nitrobenzaldehyde (CAS# 5568-33-2) is used in preparation of nitrogen heterocyclic compounds as ErbB inhibitors for the treatment of cancer.
Molecular Weight:	185.56
Molecular Formula:	C7H4ClNO3
Canonical SMILES:	C1=CC(=C(C=C1[N+](=O)[O-])Cl)C=O
InChI:	InChI=1S/C7H4ClNO3/c8-7-3-6(9(11)12)2-1-5(7)4-10/h1-4H
InChI Key:	GVBXZIANHMNKAK-UHFFFAOYSA-N
Boiling Point:	312.4 °C at 760 mmHg
Density:	1.485 g/cm³
LogP:	2.58390

Publication Number	Title	Priority Date
WO-2021127397-A1	Nitrogen heterocyclic compounds and methods of use	20191219
US-2020207719-A1	Compounds for use as therapeutically active substances in the treatment of retinal diseases	20181228
US-2020207749-A1	Compounds for use as therapeutically active substances in the treatment of retinal diseases	20181228
US-10752593-B2	Compounds for use as therapeutically active substances in the treatment of retinal diseases	20181228
US-10807973-B2	Compounds for use as therapeutically active substances in the treatment of retinal diseases	20181228

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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:	192
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	184.9879707
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	184.9879707
Rotatable Bond Count:	1
Topological Polar Surface Area:	62.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2