3-fluoro-2-methylbenzoic acid

• ChemBase ID: 67504
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: C(=O)(c1c(c(ccc1)F)C)O
• Canonical SMILES: OC(=O)c1cccc(c1C)F
• InChI: InChI=1S/C8H7FO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,1H3,(H,10,11)
• InChIKey: XMKZAIHFVHJGPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-methylbenzoic acid
• IUPAC Traditional name: 3-fluoro-2-methylbenzoic acid
• Synonyms: 3-Fluoro-2-methylbenzoic acid; 2-Carboxy-6-fluorotoluene; 3-Fluoro-2-methylbenzoic acid; 3-氟-2-甲基苯甲酸

Database IDs

• CAS Number: 699-90-1
• MDL Number: MFCD00075246
• PubChem SID: 24861029; 162033239
• PubChem CID: 246682

CALCULATED PROPERTIES

• Acid pKa: 3.677361
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4662756
• LogD (pH = 7.4): -1.0275007
• Log P: 2.286952
• Molar Refractivity: 38.5718 cm^3
• Polarizability: 14.1569 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160 °C(lit.); 158-160°C

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+%; 98%; 99%
• Linear Formula: FC6H3(CH3)CO2H

DETAILS

Sigma Aldrich - 342114

Packaging
1, 5 g in glass bottle