2-[(1E)-pentafluoroprop-1-en-1-yl]benzoic acid

• ChemBase ID: 12064
• Molecular Formular: C10H5F5O2
• Molecular Mass: 252.137516
• Monoisotopic Mass: 252.0209705
• SMILES: C(=O)(c1c(cccc1)/C(=C(/C(F)(F)F)\F)/F)O
• Canonical SMILES: F/C(=C(\c1ccccc1C(=O)O)/F)/C(F)(F)F
• InChI: InChI=1S/C10H5F5O2/c11-7(8(12)10(13,14)15)5-3-1-2-4-6(5)9(16)17/h1-4H,(H,16,17)/b8-7+
• InChIKey: CUOKTXDAPACOKH-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-pentafluoroprop-1-en-1-yl]benzoic acid
• IUPAC Traditional name: 2-[(1E)-pentafluoroprop-1-en-1-yl]benzoic acid
• Synonyms: 2-(Pentafluoropropenyl)benzoate

Database IDs

• CAS Number: 53841-60-4
• MDL Number: MFCD09064911
• PubChem SID: 160975371
• PubChem CID: 28305551

CALCULATED PROPERTIES

• Acid pKa: 3.1397798
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.25308242
• LogD (pH = 7.4): -0.8687148
• Log P: 2.5867336
• Molar Refractivity: 49.8621 cm^3
• Polarizability: 17.313726 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76°C/20mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%