1,2-dihydroacenaphthylen-1-ol

• ChemBase ID: 58484
• Molecular Formular: C12H10O
• Molecular Mass: 170.2072
• Monoisotopic Mass: 170.07316494
• SMILES: c1ccc2c3c1CC(c3ccc2)O
• Canonical SMILES: OC1Cc2c3c1cccc3ccc2
• InChI: InChI=1S/C12H10O/c13-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h1-6,11,13H,7H2
• InChIKey: MXUCIEHYJYRTLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydroacenaphthylen-1-ol
• IUPAC Traditional name: 1,2-dihydroacenaphthylen-1-ol
• Synonyms: 1,2-Dihydroacenaphthylen-1-ol; 1-Hydroxyacenaphthene; 1-Acenaphthenol; 1-羟基二氢苊; 1-羟基苊

Database IDs

• CAS Number: 6306-07-6
• EC Number: 228-618-8
• MDL Number: MFCD00003808
• Beilstein Number: 2048222
• PubChem SID: 24890743; 162063247
• PubChem CID: 22750

CALCULATED PROPERTIES

• Acid pKa: 14.42335
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2950284
• LogD (pH = 7.4): 2.2950284
• Log P: 2.2950284
• Molar Refractivity: 52.3039 cm^3
• Polarizability: 21.411972 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148 °C; 145-148 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Empirical Formula (Hill Notation): C12H10O

DETAILS

Sigma Aldrich - A406

Packaging
1, 5, 25 g in glass bottle