4-(1,2-dihydroacenaphthylen-5-yl)-4-oxobutanoic acid

• ChemBase ID: 138955
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: c1cc2c3c(ccc(c3c1)C(=O)CCC(=O)O)CC2
• Canonical SMILES: OC(=O)CCC(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C16H14O3/c17-14(8-9-15(18)19)12-7-6-11-5-4-10-2-1-3-13(12)16(10)11/h1-3,6-7H,4-5,8-9H2,(H,18,19)
• InChIKey: RCYQMZNDPNZBNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2-dihydroacenaphthylen-5-yl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(1,2-dihydroacenaphthylen-5-yl)-4-oxobutanoic acid
• Synonyms: γ-Oxo-5-acenaphthenebutyric acid; γ-氧代-5-苊丁酸

Database IDs

• CAS Number: 16294-60-3
• MDL Number: MFCD00192372
• PubChem SID: 162233206
• PubChem CID: 263056

CALCULATED PROPERTIES

• Acid pKa: 4.4633713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8349274
• LogD (pH = 7.4): 0.06998872
• Log P: 2.9083498
• Molar Refractivity: 72.0845 cm^3
• Polarizability: 28.561678 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C16H14O3