4-fluoro-3-methylbenzoic acid

• ChemBase ID: 7370
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: C(=O)(c1cc(c(cc1)F)C)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C8H7FO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)
• InChIKey: VOCCEVKUXUIHOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 403-15-6
• EC Number: 000-000-0
• MDL Number: MFCD01631424
• Beilstein Number: 1936531
• PubChem SID: 160970677; 24873797
• PubChem CID: 242828

CALCULATED PROPERTIES

• Acid pKa: 4.223198
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.99019635
• LogD (pH = 7.4): -0.73058665
• Log P: 2.286952
• Molar Refractivity: 38.5718 cm^3
• Polarizability: 14.155229 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-168 °C(lit.); 166-168°C; 166-168°C; 167 - 168°C
• Hydrophobicity(logP): 2.625

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
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: FC6H3(CH3)CO2H

DETAILS

Sigma Aldrich - 515140

Packaging
5 g in glass bottle