2-[(9Z)-9H-fluoren-9-ylidene]acetic acid

• ChemBase ID: 295540
• Molecular Formular: C15H10O2
• Molecular Mass: 222.2387
• Monoisotopic Mass: 222.06807956
• SMILES: c1ccc2c(c1)c1ccccc1/C/2=C\C(=O)O
• Canonical SMILES: OC(=O)/C=C/1\c2ccccc2c2c1cccc2
• InChI: InChI=1S/C15H10O2/c16-15(17)9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-9H,(H,16,17)
• InChIKey: TUWTVRGEVPWFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(9Z)-9H-fluoren-9-ylidene]acetic acid
• IUPAC Traditional name: (9Z)-fluoren-9-ylideneacetic acid
• Synonyms: Dibenzofulvene-1-carboxylic acid; 9-Fluorenylideneacetic acid; 9-亚芴基乙酸

Database IDs

• CAS Number: 4425-73-4
• EC Number: 224-604-0
• MDL Number: MFCD00040930
• PubChem SID: 180681071
• PubChem CID: 96792

CALCULATED PROPERTIES

• Acid pKa: 4.2873588
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0068798
• LogD (pH = 7.4): 0.27110347
• Log P: 3.2432644
• Molar Refractivity: 75.6908 cm^3
• Polarizability: 26.455885 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231-233°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%