CAS 403-15-6 | 4-Fluoro-3-methylbenzoic acid | CAS Number 403-15-6

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403-15-6 | 4-Fluoro-3-methylbenzoic acid

CAS No: 403-15-6 Catalog No: AG003LEA MDL No:MFCD01631424

Product Description

Catalog Number:

AG003LEA

Chemical Name:

4-Fluoro-3-methylbenzoic acid

CAS Number:

403-15-6

Molecular Formula:

C8H7FO2

Molecular Weight:

154.1384

MDL Number:

MFCD01631424

IUPAC Name:

4-fluoro-3-methylbenzoic acid

InChI:

InChI=1S/C8H7FO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)

InChI Key:

VOCCEVKUXUIHOI-UHFFFAOYSA-N

SMILES:

OC(=O)c1ccc(c(c1)C)F

NSC Number:

51778

Properties

Complexity:

158

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

154.043g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

154.14g/mol

Monoisotopic Mass:

154.043g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

37.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.5

Literature

Title	Journal
Liquid chromatography-tandem mass spectrometry identification of metabolites of three phenylcarboxyl derivatives of the 5-HT(1A) antagonist, N-(2-(4-(2-methoxyphenyl)-1-piperazinyl)ethyl)-N-(2-pyridyl) trans-4-fluorocyclohexanecarboxamide (FCWAY), produced by human and rat hepatocytes.	Journal of chromatography. B, Analytical technologies in the biomedical and life sciences 20021115