2-(3,4-difluorophenyl)acetic acid

• ChemBase ID: 9364
• Molecular Formular: C8H6F2O2
• Molecular Mass: 172.1288464
• Monoisotopic Mass: 172.03358587
• SMILES: c1(ccc(cc1F)CC(=O)O)F
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C8H6F2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: YCAKYFIYUHHCKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenyl)acetic acid
• IUPAC Traditional name: (3,4-difluorophenyl)acetic acid
• Synonyms: 3,4-Difluorophenylacetic acid; 3,4-Difluorophenylacetic acid 98%; 3,4-Difluorophenylacetic acid; 2-(3,4-difluorophenyl)acetic acid; 3,4-二氟苯乙酸

Database IDs

• CAS Number: 658-93-5
• EC Number: 211-527-2
• MDL Number: MFCD00010002
• Beilstein Number: 2577768
• PubChem SID: 160972671; 24857467
• PubChem CID: 69571

CALCULATED PROPERTIES

• Acid pKa: 3.2271836
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3553208
• LogD (pH = 7.4): -1.5441384
• Log P: 1.896398
• Molar Refractivity: 37.7984 cm^3
• Polarizability: 14.074715 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-50 °C(lit.); 46-50°C; 48-50°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Hydrophobicity(logP): 1.63

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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: 95%; 98%
• Linear Formula: F2C6H3CH2CO2H

DETAILS

Sigma Aldrich - 290432

Packaging
1, 5 g in glass bottle