2-(2,4-difluorophenyl)acetic acid

• ChemBase ID: 9361
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: c1c(cc(c(c1)CC(=O)O)F)F
• Canonical SMILES: OC(=O)Cc1ccc(cc1F)F
• InChI: InChI=1S/C8H6F2O2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H,11,12)
• InChIKey: QPKZIGHNRLZBCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)acetic acid
• IUPAC Traditional name: (2,4-difluorophenyl)acetic acid
• Synonyms: 2-(2,4-difluorophenyl)acetic acid; 2,4-Difluorophenylacetic acid 97%; 2,4-Difluorophenylacetic acid; 2,4-Difluorophenylacetic acid; 2,4-二氟苯乙酸

Database IDs

• CAS Number: 81228-09-3
• EC Number: 279-709-4
• MDL Number: MFCD00009999
• Beilstein Number: 3649727
• PubChem SID: 24856019; 160972668; 24862977
• PubChem CID: 123581

CALCULATED PROPERTIES

• Acid pKa: 3.2255516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.35685846
• LogD (pH = 7.4): -1.5444402
• Log P: 1.896398
• Molar Refractivity: 37.7984 cm^3
• Polarizability: 14.076544 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-118 °C; 115-118 °C(lit.); 117-119°C; 117-119°C
• Hydrophobicity(logP): 1.7

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; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (T); 95%; 97%; 98%; 99%
• Grade: purum
• Linear Formula: F2C6H3CH2CO2H

DETAILS

Sigma Aldrich - 264474

Packaging
1, 5 g in glass bottle