2-fluoro-3-methylbenzoic acid

• ChemBase ID: 97044
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: OC(=O)c1c(c(ccc1)C)F
• Canonical SMILES: OC(=O)c1cccc(c1F)C
• InChI: InChI=1S/C8H7FO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: DGNAETGARNTCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-methylbenzoic acid
• IUPAC Traditional name: 2-fluoro-3-methylbenzoic acid
• Synonyms: 2-Fluoro-3-methylbenzoic acid; 2-Fluoro-3-methylbenzoic acid 98%; 2-Fluoro-m-toluic acid; 2-Fluoro-3-methylbenzoic acid; 2-氟-3-甲基苯甲酸

Database IDs

• CAS Number: 315-31-1
• MDL Number: MFCD00042504
• PubChem SID: 162083671
• PubChem CID: 2737379

CALCULATED PROPERTIES

• Acid pKa: 3.3176887
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12089627
• LogD (pH = 7.4): -1.1353419
• Log P: 2.286952
• Molar Refractivity: 38.5718 cm^3
• Polarizability: 14.157182 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C; 114-116°C
• Hydrophobicity(logP): 2.265

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%