5-Chloro-2-nitroaniline - CAS 1635-61-6

Name: 5-Chloro-2-nitroaniline
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	5-chloro-2-nitroaniline
Description:	5-Chloro-2-nitroaniline (CAS# 1635-61-6) is a useful synthetic intermediate. It can be used as a reagent to synthesize benzamide derivatives as histone deacetylase inhibitors. It is an intermediate used to synthesize 1-Nitro Febantel (M264880), a Febantel (F227000) impurity.
Molecular Weight:	172.57
Molecular Formula:	C6H5ClN2O2
Canonical SMILES:	C1=CC(=C(C=C1Cl)N)[N+](=O)[O-]
InChI:	InChI=1S/C6H5ClN2O2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H,8H2
InChI Key:	ZCWXYZBQDNFULS-UHFFFAOYSA-N
Boiling Point:	323.4 °C at 760 mmHg
Melting Point:	125-129 °C
Purity:	95 %
Density:	1.494 g/cm³
Appearance:	Yellow to orange powder
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00007776
LogP:	2.93480

GHS Hazard Statement:	H300 (96.36%): Fatal if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P260, P262, P264, P270, P271, P273, P280, P284, P301+P310, P302+P350, P304+P340, P310, P314, P320, P321, P322, P330, P361, P363, P391, P403+P233, P405, and P501
Signal Word:	Danger

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Complexity:	159
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	172.0039551
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	172.0039551
Rotatable Bond Count:	0
Topological Polar Surface Area:	71.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7