CAS 1975-50-4 | Benzoic acid, 2-methyl-3-nitro- | CAS Number 1975-50-4

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1975-50-4 | Benzoic acid, 2-methyl-3-nitro-

CAS No: 1975-50-4 Catalog No: AG002AUL MDL No:MFCD00007160

Product Description

Catalog Number:

AG002AUL

Chemical Name:

Benzoic acid, 2-methyl-3-nitro-

CAS Number:

1975-50-4

Molecular Formula:

C8H7NO4

Molecular Weight:

181.1455

MDL Number:

MFCD00007160

IUPAC Name:

2-methyl-3-nitrobenzoic acid

InChI:

InChI=1S/C8H7NO4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3,(H,10,11)

InChI Key:

YPQAFWHSMWWPLX-UHFFFAOYSA-N

SMILES:

OC(=O)c1cccc(c1C)[N+](=O)[O-]

EC Number:

217-826-4

UNII:

0SI17D349B

UN Number:

2811

Properties

Complexity:

223

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

181.038g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

181.147g/mol

Monoisotopic Mass:

181.038g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

83.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.6

Literature

Title	Journal
(Methanol-κO)(2-methyl-3-nitro-benzoato-κO)triphenyl-tin(IV).	Acta crystallographica. Section E, Structure reports online 20100901
Microsphere-based protease assays and screening application for lethal factor and factor Xa.	Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
[Determination of 2-methyl-3-nitrobenzoic acid through pretreatment with diazomethane by gas chromatography].	Se pu = Chinese journal of chromatography 20020901