2-fluoro-4-methylbenzoic acid

• ChemBase ID: 12370
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: c1c(cc(c(c1)C(=O)O)F)C
• Canonical SMILES: Cc1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C8H7FO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
• InChIKey: ALFWHEYHCZRVLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-methylbenzoic acid
• IUPAC Traditional name: 2-fluoro-4-methylbenzoic acid
• Synonyms: 2-Fluoro-4-methylbenzoic acid; 2-Fluoro-4-methylbenzoic acid; 4-Carboxy-3-fluorotoluene; 2-Fluoro-p-toluic acid; 2-氟-4-甲基苯甲酸

Database IDs

• CAS Number: 7697-23-6
• EC Number: None
• MDL Number: MFCD03092906
• PubChem SID: 160975677
• PubChem CID: 2736145

CALCULATED PROPERTIES

• Log P: 2.286952
• Molar Refractivity: 38.5718 cm^3
• Polarizability: 14.15587 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.5136998
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3084521
• LogD (pH = 7.4): -1.0842967

PROPERTIES

Physical Property

• Melting Point: 186 - 189°C; 186-189°C; 186-189°C
• Hydrophobicity(logP): 2.265

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%; 97%; 98%