4-Methyl-3-nitrobenzoic acid - CAS 96-98-0

Name: 4-Methyl-3-nitrobenzoic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	4-methyl-3-nitrobenzoic acid
Description:	4-Methyl-3-nitrobenzoic Acid can be used for protein kinase inhibitors, as well as a potential anticancer.
Molecular Weight:	181.15
Molecular Formula:	C8H7NO4
Canonical SMILES:	CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
InChI:	InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)
InChI Key:	BBEWSMNRCUXQRF-UHFFFAOYSA-N
Boiling Point:	351.4 °C at 760 mmHg
Melting Point:	187-190 °C
Purity:	98 %
Density:	1.392 g/cm³
Solubility:	less than 1 mg/mL at 72 °F
Appearance:	Prismatic crystals or off-white powder.
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00007174
LogP:	2.12460

GHS Hazard Statement:	H302 (86.67%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
KR-20210032357-A	NOVEL PYRIMIDO[4,5-d]PYRIMIDIN-2-ONE DERIVATIVES AS PROTEIN KINASE INHIBITORS	20210316
CN-112745300-A	Method for preparing N- (5-carboxyl-2-methylphenyl) -4- (3-pyridine) -2-pyrimidinamine	20210121
CN-112500307-A	Ester group-containing aromatic diamine monomer and preparation method thereof	20201202
CN-112175140-A	Synthesis method of active BX/SGPS quaternary graft copolymerization derivative	20200906
CN-112175141-A	Synthesis method of active cross-linked BX/SGPS nitro-p-methyl benzoate-g-AM	20200906

PMID	Publication Date	Title	Journal
21725598	20110901	Effect of 4-methyl-3-nitrobenzoic acid on non‑small cell lung cancer cell migration	Molecular medicine reports
21429660	20110601	4-Methyl-3-nitro-benzoic acid, a migration inhibitor, prevents breast cancer metastasis in SCID mice	Cancer letters

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:	1.9