1,2-dihydroacenaphthylen-1-yl acetate

• ChemBase ID: 83986
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: O(C1c2cccc3cccc(c23)C1)C(=O)C
• Canonical SMILES: CC(=O)OC1Cc2c3c1cccc3ccc2
• InChI: InChI=1S/C14H12O2/c1-9(15)16-13-8-11-6-2-4-10-5-3-7-12(13)14(10)11/h2-7,13H,8H2,1H3
• InChIKey: UYSIEGCCYVPJLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydroacenaphthylen-1-yl acetate
• IUPAC Traditional name: 1,2-dihydroacenaphthylen-1-yl acetate
• Synonyms: 1,2-dihydroacenaphthylen-1-yl acetate; 1-Acenaphthenyl acetate; 1-Acetoxyacenaphthene, tech.; 1-乙酰氧基二氢苊, tech.

Database IDs

• CAS Number: 14966-36-0
• MDL Number: MFCD00173922
• PubChem SID: 162071102
• PubChem CID: 2781231

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7361538
• LogD (pH = 7.4): 2.7361538
• Log P: 2.7361538
• Molar Refractivity: 61.4554 cm^3
• Polarizability: 25.266079 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 166-168°C/5mm

Safety Information

• TSCA Listed: 否