2-Methyl-4-nitrobenzoic acid - CAS 1975-51-5

Name: 2-Methyl-4-nitrobenzoic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	2-methyl-4-nitrobenzoic acid
Description:	2-Methyl-4-nitrobenzoic acid (CAS# 1975-51-5) is used as a reagent to synthesize amino-1H-pyrazole amide derivatives, compounds that act as Raf kinase inhibitors in melanoma cells. 2-Methyl-4-nitrobenzoic acid is also used as a reagent to synthesize fluorogenic substrates, compounds that can be used for activity imaging within living cells.
Molecular Weight:	181.15
Molecular Formula:	C8H7NO4
Canonical SMILES:	CC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)O
InChI:	InChI=1S/C8H7NO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChI Key:	XXXOBNJIIZQSPT-UHFFFAOYSA-N
Boiling Point:	369.3 °C at 760 mmHg
Melting Point:	150-154 °C
Purity:	95 %
Density:	1.392 g/cm³
MDL:	MFCD00210697
LogP:	2.12460

GHS Hazard Statement:	H302 (85.11%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P272, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

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Complexity:	223
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	181.03750770
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	181.03750770
Rotatable Bond Count:	1
Topological Polar Surface Area:	83.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6