3-chloro-2,4,5,6-tetrafluorobenzoic acid

• ChemBase ID: 94394
• Molecular Formular: C7HClF4O2
• Molecular Mass: 228.5282528
• Monoisotopic Mass: 227.96011983
• SMILES: Fc1c(c(c(c(c1F)Cl)F)C(=O)O)F
• Canonical SMILES: OC(=O)c1c(F)c(F)c(c(c1F)Cl)F
• InChI: InChI=1S/C7HClF4O2/c8-2-3(9)1(7(13)14)4(10)6(12)5(2)11/h(H,13,14)
• InChIKey: FYAPWZAOGRABCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,4,5,6-tetrafluorobenzoic acid
• IUPAC Traditional name: 3-chloro-2,4,5,6-tetrafluorobenzoic acid
• Synonyms: 3-Chloro-2,4,5,6-tetrafluorobenzoic acid; 3-Chloro-2,4,5,6-tetrafluorobenzoic acid; 3-氯-2,4,5,6-四氟苯甲酸

Database IDs

• CAS Number: 5360-81-6
• MDL Number: MFCD03001168
• Beilstein Number: 1976066
• PubChem SID: 162081048
• PubChem CID: 2773835

CALCULATED PROPERTIES

• Polarizability: 14.240718 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 2.2051184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2900335
• LogD (pH = 7.4): -0.71450555
• Log P: 2.8056812
• Molar Refractivity: 38.9846 cm^3

PROPERTIES

Physical Property

• Melting Point: 89-91°C; 89-93°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%