4-fluoro-2-methylbenzoic acid

• ChemBase ID: 12372
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: c1c(cc(c(c1)C(=O)O)C)F
• Canonical SMILES: Fc1ccc(c(c1)C)C(=O)O
• InChI: InChI=1S/C8H7FO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: KDXOONIQRUZGSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-methylbenzoic acid
• IUPAC Traditional name: 4-fluoro-2-methylbenzoic acid
• Synonyms: 4-Fluoro-2-methylbenzoic acid; 4-Fluoro-2-methylbenzoic acid 99%; 2-Carboxy-5-fluorotoluene; 2-Methyl-4-fluorobenzoic acid; 4-Fluoro-o-toluic acid; 4-Fluoro-2-methylbenzoic acid; 4-氟-2-甲基苯甲酸

Database IDs

• CAS Number: 321-21-1
• MDL Number: MFCD04115880
• PubChem SID: 160975679; 24882928
• PubChem CID: 3860639

CALCULATED PROPERTIES

• Acid pKa: 4.099721
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.87294316
• LogD (pH = 7.4): -0.8121623
• Log P: 2.286952
• Molar Refractivity: 38.5718 cm^3
• Polarizability: 14.15498 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-172 °C(lit.); 168-172°C; 168-172°C
• Hydrophobicity(logP): 2.325

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 638323

Packaging
1, 5 g in glass bottle