2-(2,4,5-trifluorophenyl)acetic acid

• ChemBase ID: 8274
• Molecular Formular: C8H5F3O2
• Molecular Mass: 190.1193096
• Monoisotopic Mass: 190.02416406
• SMILES: c1(c(cc(c(c1)CC(=O)O)F)F)F
• Canonical SMILES: OC(=O)Cc1cc(F)c(cc1F)F
• InChI: InChI=1S/C8H5F3O2/c9-5-3-7(11)6(10)1-4(5)2-8(12)13/h1,3H,2H2,(H,12,13)
• InChIKey: YSQLGGQUQDTBSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,5-trifluorophenyl)acetic acid
• IUPAC Traditional name: (2,4,5-trifluorophenyl)acetic acid
• Synonyms: 2,4,5-Trifluorophenylacetic acid 97%; 2,4,5-Trifluorophenylacetic acid; 2,4,5-Trifluorophenylacetic acid; 2-(2,4,5-trifluorophenyl)acetic acid; 2,4,5-三氟苯乙酸

Database IDs

• CAS Number: 209995-38-0
• MDL Number: MFCD00082479
• PubChem SID: 24885793; 160971581
• PubChem CID: 2777950

CALCULATED PROPERTIES

• Acid pKa: 2.8223653
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5822905
• LogD (pH = 7.4): -1.4531511
• Log P: 2.0391
• Molar Refractivity: 38.0148 cm^3
• Polarizability: 13.973151 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-124°C; 121-125 °C; 121-125°C
• Hydrophobicity(logP): 1.773

Safety Information

• Storage Warning: IRRITANT; Irritant/Corrosive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 37/38-41
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-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: 94%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H5F3O2

DETAILS

Sigma Aldrich - 684155

Packaging
1, 5 g in glass bottle