5-Methyl-2-nitroaniline - CAS 578-46-1

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

Technical Data

IUPAC Name:	5-methyl-2-nitroaniline
Description:	5-Methyl-2-nitroaniline (CAS# 578-46-1) is a newly synthesized benzamide derivstive evaluated for its inhibitory activity against histone deacetylase. Dyes and metabolites, Environmental Testing.
Molecular Weight:	152.15
Molecular Formula:	C7H8N2O2
Canonical SMILES:	CC1=CC(=C(C=C1)[N+](=O)[O-])N
InChI:	InChI=1S/C7H8N2O2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,8H2,1H3
InChI Key:	IGDYNWKWXUCIJB-UHFFFAOYSA-N
Boiling Point:	312.4 °C at 760 mmHg
Melting Point:	110-111 °C (lit.)
Purity:	95 %
Density:	1.269 g/cm³
Appearance:	Yellow leaflets (from water) or orange powder.
MDL:	MFCD00007814
LogP:	2.58980

GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P273, P280, P301+P310, P302+P352, P304+P340, P311, P312, P314, P321, P322, P330, P361, P363, P391, P403+P233, P405, and P501
Signal Word:	Danger

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Complexity:	155
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	152.058577502
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	152.058577502
Rotatable Bond Count:	0
Topological Polar Surface Area:	71.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2