2-(2,3-difluorophenyl)acetic acid

• ChemBase ID: 9360
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: c1cc(c(c(c1)CC(=O)O)F)F
• Canonical SMILES: OC(=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C8H6F2O2/c9-6-3-1-2-5(8(6)10)4-7(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: UXSQXUSJGPVOKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-difluorophenyl)acetic acid
• IUPAC Traditional name: (2,3-difluorophenyl)acetic acid
• Synonyms: 2,3-Difluorophenylacetic acid; 2,3-Difluorophenylacetic acid; 2,3-Difluorophenylacetic acid 97%; 2-(2,3-difluorophenyl)acetic acid; 2,3-二氟苯乙酸; 2,3-二氟苯基乙酸

Database IDs

• CAS Number: 145689-41-4
• MDL Number: MFCD00040968
• PubChem SID: 160972667; 24857465
• PubChem CID: 520772

CALCULATED PROPERTIES

• Acid pKa: 3.2262332
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3562162
• LogD (pH = 7.4): -1.5443143
• Log P: 1.896398
• Molar Refractivity: 37.7984 cm^3
• Polarizability: 14.074602 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-119 °C(lit.); 117-119°C; 117-119°C; 118-119°C
• Hydrophobicity(logP): 1.63

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: F2C6H3CH2CO2H

DETAILS

Sigma Aldrich - 290416

Packaging
1, 5 g in glass bottle