2-(4-fluoro-3,5-dimethylphenyl)acetic acid

• ChemBase ID: 296851
• Molecular Formular: C10H11FO2
• Molecular Mass: 182.1915432
• Monoisotopic Mass: 182.07430781
• SMILES: Cc1cc(cc(c1F)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc(C)c(c(c1)C)F
• InChI: InChI=1S/C10H11FO2/c1-6-3-8(5-9(12)13)4-7(2)10(6)11/h3-4H,5H2,1-2H3,(H,12,13)
• InChIKey: KVZWAVFWDGHWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-3,5-dimethylphenyl)acetic acid
• IUPAC Traditional name: (4-fluoro-3,5-dimethylphenyl)acetic acid
• Synonyms: 4-Fluoro-3,5-dimethylphenylacetic acid, JRD; 4-氟-3,5-二甲基苯乙酸, JRD

Database IDs

• MDL Number: MFCD09832375
• PubChem SID: 180682382
• PubChem CID: 46737688

CALCULATED PROPERTIES

• Acid pKa: 4.213402
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4745284
• LogD (pH = 7.4): -0.2437543
• Log P: 2.7805388
• Molar Refractivity: 47.6644 cm^3
• Polarizability: 17.754961 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%