2,4-difluoro-5-methylbenzoic acid

• ChemBase ID: 68749
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: C(=O)(c1c(cc(c(c1)C)F)F)O
• Canonical SMILES: OC(=O)c1cc(C)c(cc1F)F
• InChI: InChI=1S/C8H6F2O2/c1-4-2-5(8(11)12)7(10)3-6(4)9/h2-3H,1H3,(H,11,12)
• InChIKey: YWQRTHMEMOUEPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-5-methylbenzoic acid
• IUPAC Traditional name: 2,4-difluoro-5-methylbenzoic acid
• Synonyms: 2,4-Difluoro-5-methylbenzoic acid; 2,4-Difluoro-5-methylbenzoic acid; 2,4-二氟-5-甲基苯甲酸

Database IDs

• CAS Number: 367954-99-2
• MDL Number: MFCD09835285
• PubChem SID: 162034479
• PubChem CID: 10975945

CALCULATED PROPERTIES

• Acid pKa: 3.4628599
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40230328
• LogD (pH = 7.4): -0.9564943
• Log P: 2.429654
• Molar Refractivity: 38.7882 cm^3
• Polarizability: 13.988397 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C; 159-166°C
• Hydrophobicity(logP): 2.442

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 95%; 95+%; 97%; 98%