5-fluoro-2-methylbenzoic acid

• ChemBase ID: 7211
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: c1(ccc(c(c1)C(=O)O)C)F
• Canonical SMILES: Fc1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C8H7FO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: JVBLXLBINTYFPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methylbenzoic acid
• IUPAC Traditional name: 5-fluoro-2-methylbenzoic acid
• Synonyms: 2-Methyl-5-fluorobenzoic acid; 3-Fluoro-6-methylbenzoic Acid; 5-Fluoro-o-toluic Acid; 5-Fluoro-2-methylbenzoic acid; 5-Fluoro-2-methylbenzoic acid; 5-Fluoro-2-methylbenzoic acid 99%; 5-氟-2-甲基苯甲酸

Database IDs

• CAS Number: 33184-16-6
• MDL Number: MFCD00042294
• Beilstein Number: 2249813
• PubChem SID: 160970518; 24862679
• PubChem CID: 182114

CALCULATED PROPERTIES

• Acid pKa: 3.620685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4115525
• LogD (pH = 7.4): -1.0487568
• Log P: 2.286952
• Molar Refractivity: 38.5718 cm^3
• Polarizability: 14.155321 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C; 130 - 132°C; 130-132 °C(lit.); 130-132°C; 130-132°C
• Hydrophobicity(logP): 2.325

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%; 99%
• Linear Formula: FC6H3(CH3)CO2H

DETAILS

Sigma Aldrich - 366625

Packaging
1 g in glass bottle

Toronto Research Chemicals - F595260

Used in preparation of novel iminothiazole derivatives as cannabinoid receptor ligands.

REFERENCES

• Hardy, J., et al.: Science, 297, 353 (2002)
• Mathis, C., et al.: J. Med. Chem., 46, 2740 (2002)
• Zeng, F., et al.: Bioorg. Med. Chem. Lett., 16, 3015 (2002)