tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol

• ChemBase ID: 150980
• Molecular Formular: C15H12O
• Molecular Mass: 208.25518
• Monoisotopic Mass: 208.088815
• SMILES: c1ccc2c(c1)C=Cc1ccccc1C2O
• Canonical SMILES: OC1c2ccccc2C=Cc2c1cccc2
• InChI: InChI=1S/C15H12O/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-10,15-16H
• InChIKey: SRIISEYIFDTFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol
• IUPAC Traditional name: tricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ol
• Synonyms: 5H-Dibenzo[a,d]cyclohepten-5-ol; NSC 84190; Dibenzosuberenol; 5H-二苯并[Α,D]环庚三烯-5-醇; 二苯并花椒醇

Database IDs

• CAS Number: 10354-00-4
• EC Number: 233-774-5
• MDL Number: MFCD00003586
• Beilstein Number: 1957458
• PubChem SID: 162245139; 24893730
• PubChem CID: 82577

CALCULATED PROPERTIES

• Acid pKa: 13.6175785
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3567314
• LogD (pH = 7.4): 3.3567312
• Log P: 3.3567314
• Molar Refractivity: 66.5535 cm^3
• Polarizability: 25.293617 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122.5-124 °C(lit.); 125-127°C

Safety Information

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

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C15H12O

DETAILS

Sigma Aldrich - D31729

Packaging
10 g in poly bottle
Application
Reactant involved in:
• Oxidation with tert-butylhydroperoxide in water for synthesis of carboxylic acids and ketones1
• Synthesis of tachykinin neurokinin-1 receptor antagonists2
• Pauson-Khand reaction mechanism studies3
• Mapping the active site of aziridination catalysts4