4-Chloro-3-nitrobenzaldehyde - CAS 16588-34-4

Name: 4-Chloro-3-nitrobenzaldehyde
Brand: BOC Sciences
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Technical Data

IUPAC Name:	4-chloro-3-nitrobenzaldehyde
Description:	4-Chloro-3-nitrobenzaldehyde (CAS# 16588-34-4) is a potent inhibitor of VCAM-1 expression and a potential drug candidate for autoimmune and allergic inflammatory diseases.
Molecular Weight:	185.56
Molecular Formula:	C7H4ClNO3
Canonical SMILES:	C1=CC(=C(C=C1C=O)[N+](=O)[O-])Cl
InChI:	InChI=1S/C7H4ClNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-4H
InChI Key:	HETBKLHJEWXWBM-UHFFFAOYSA-N
Boiling Point:	299.8 °C at 760 mmHg
Melting Point:	61-63 °C
Purity:	97 %
Density:	1.485 g/cm³
Appearance:	Light yellow powder
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00007078
LogP:	2.58390

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
22958978	20121201	FT-IR, FT-Raman spectra, NBO, HOMO-LUMO and thermodynamic functions of 4-chloro-3-nitrobenzaldehyde based on ab initio HF and DFT calculations	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
20489719	20100601	Nucleophilic catalysis of acylhydrazone equilibration for protein-directed dynamic covalent chemistry	Nature chemistry
12604212	20030201	Substrate specificity of mouse aldo-keto reductase AKR7A5	Chemico-biological interactions
11459640	20010723	Nitrobenzene compounds inhibit expression of VCAM-1	Bioorganic & medicinal chemistry letters

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:	1.7