4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoic acid

• ChemBase ID: 97216
• Molecular Formular: C10H6F6O3
• Molecular Mass: 288.1432592
• Monoisotopic Mass: 288.02211337
• SMILES: OC(=O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
• Canonical SMILES: OC(=O)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C10H6F6O3/c11-9(12,13)8(19,10(14,15)16)6-3-1-5(2-4-6)7(17)18/h1-4,19H,(H,17,18)
• InChIKey: DLJNNINHDYILFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoic acid
• IUPAC Traditional name: 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzoic acid
• Synonyms: (4-Carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol; 4-[Perfluoro(2-hydroxyprop-2-yl)]benzoic acid; 4-(1,1,1,3,3,3-Hexafluoro-2-hydroxyprop-2-yl)benzoic acid 97%; 4-(2-Hydroxyhexafluoroisopropyl)benzoic acid; 4-(2-羟基六氟异丙基)苯甲酸

Database IDs

• CAS Number: 16261-80-6
• MDL Number: MFCD00236043
• Beilstein Number: 2148278
• PubChem SID: 162083827
• PubChem CID: 591169

CALCULATED PROPERTIES

• Acid pKa: 4.0595255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2999818
• LogD (pH = 7.4): -0.6487005
• Log P: 2.7572072
• Molar Refractivity: 50.5901 cm^3
• Polarizability: 18.288588 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123°C; 122-126°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: P280G-P305+P351+P338

Product Information

• Purity: 97%