2-(3,5-difluoro-4-methoxyphenyl)acetic acid

• ChemBase ID: 98727
• Molecular Formular: C9H8F2O3
• Molecular Mass: 202.1548264
• Monoisotopic Mass: 202.04415056
• SMILES: O=C(Cc1cc(c(c(c1)F)OC)F)O
• Canonical SMILES: COc1c(F)cc(cc1F)CC(=O)O
• InChI: InChI=1S/C9H8F2O3/c1-14-9-6(10)2-5(3-7(9)11)4-8(12)13/h2-3H,4H2,1H3,(H,12,13)
• InChIKey: SEHCPLGBJGKJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-difluoro-4-methoxyphenyl)acetic acid
• IUPAC Traditional name: (3,5-difluoro-4-methoxyphenyl)acetic acid
• Synonyms: 3,5-Difluoro-4-methoxyphenylacetic acid; 3,5-Difluoro-4-methoxyphenylacetic acid; 3,5-二氟-4-甲氧基苯乙酸

Database IDs

• CAS Number: 886498-74-4
• EC Number: None
• MDL Number: MFCD04115919
• PubChem SID: 162105174
• PubChem CID: 17750666

CALCULATED PROPERTIES

• Acid pKa: 3.2571132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48474717
• LogD (pH = 7.4): -1.6961104
• Log P: 1.7387267
• Molar Refractivity: 44.2616 cm^3
• Polarizability: 16.641737 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-86°C

Safety Information

• Storage Warning: Irritant
• 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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%