3-fluoro-4-methylbenzoic acid

• ChemBase ID: 7513
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: C(=O)(c1cc(c(cc1)C)F)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C8H7FO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
• InChIKey: XUQCONCMPCVUDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methylbenzoic acid
• IUPAC Traditional name: 3-fluoro-4-methylbenzoic acid
• Synonyms: 3-Fluoro-4-methylbenzoic acid; 3-Fluoro-4-methylbenzoic acid; 4-Carboxy-2-fluorotoluene; 3-Fluoro-p-toluic acid; 3-Fluoro-4-methylbenzoic acid 97%; 3-氟-4-甲基苯甲酸

Database IDs

• CAS Number: 350-28-7
• EC Number: 206-498-8
• MDL Number: MFCD00002490
• Beilstein Number: 2574141
• PubChem SID: 24894744; 160970820
• PubChem CID: 67687

CALCULATED PROPERTIES

• Acid pKa: 3.9856625
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.76370025
• LogD (pH = 7.4): -0.88028383
• Log P: 2.286952
• Molar Refractivity: 38.5718 cm^3
• Polarizability: 14.1559 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C; 169-171 °C(lit.); 169-171°C; 169-171°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; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - F10607

Packaging
10 g in poly bottle
2.5 g in glass bottle