3-fluoro-5-methylbenzoic acid

• ChemBase ID: 12373
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: c1(cc(cc(c1)C(=O)O)F)C
• Canonical SMILES: Cc1cc(F)cc(c1)C(=O)O
• InChI: InChI=1S/C8H7FO2/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4H,1H3,(H,10,11)
• InChIKey: XPUFVYIUPYNLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-methylbenzoic acid
• IUPAC Traditional name: 3-fluoro-5-methylbenzoic acid
• Synonyms: 3-Fluoro-5-methylbenzoic acid; 3-Fluoro-5-methylbenzoic acid; 3-Carboxy-5-fluorotoluene; 3-Fluoro-5-methylbenzoic acid 98%; 3-氟-5-甲基苯甲酸

Database IDs

• CAS Number: 518070-19-4
• EC Number: None
• MDL Number: MFCD03094313
• PubChem SID: 160975680
• PubChem CID: 2778447

CALCULATED PROPERTIES

• Acid pKa: 3.7601817
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5462912
• LogD (pH = 7.4): -0.9932649
• Log P: 2.286952
• Molar Refractivity: 38.5718 cm^3
• Polarizability: 14.154622 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-143°C
• Hydrophobicity(logP): 2.625

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%