2-fluoro-5-methylbenzoic acid

• ChemBase ID: 68722
• Molecular Formular: C8H7FO2
• Molecular Mass: 154.1383832
• Monoisotopic Mass: 154.04300768
• SMILES: C(=O)(c1c(ccc(c1)C)F)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C8H7FO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: UREMNBHWTNQTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-methylbenzoic acid
• IUPAC Traditional name: 2-fluoro-5-methylbenzoic acid
• Synonyms: 2-Fluoro-5-methylbenzoic acid; 2-Fluoro-5-methylbenzoic acid; 2-氟-5-甲基苯甲酸

Database IDs

• CAS Number: 321-12-0
• EC Number: None
• MDL Number: MFCD00092819
• PubChem SID: 162034452; 24863831
• PubChem CID: 242829

CALCULATED PROPERTIES

• Acid pKa: 3.307561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11127454
• LogD (pH = 7.4): -1.1375364
• Log P: 2.286952
• Molar Refractivity: 38.5718 cm^3
• Polarizability: 14.155541 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162 °C(lit.); 160-162°C
• Hydrophobicity(logP): 2.265

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%; 95+%; 98%; 99%
• Linear Formula: FC6H3(CH3)CO2H

DETAILS

Sigma Aldrich - 381691

Packaging
1 g in glass bottle