1,2,3-trichloro-1,2,3,4,4a,5-hexahydronaphthalen-2-ol

• ChemBase ID: 111453
• Molecular Formular: C10H11Cl3O
• Molecular Mass: 253.55274
• Monoisotopic Mass: 251.98754801
• SMILES: OC1(Cl)C(Cl)CC2CC=CC=C2C1Cl
• Canonical SMILES: ClC1CC2CC=CC=C2C(C1(O)Cl)Cl
• InChI: InChI=1S/C10H11Cl3O/c11-8-5-6-3-1-2-4-7(6)9(12)10(8,13)14/h1-2,4,6,8-9,14H,3,5H2
• InChIKey: VLOUFNGDGZAELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3-trichloro-1,2,3,4,4a,5-hexahydronaphthalen-2-ol
• IUPAC Traditional name: 1,2,3-trichloro-3,4,4a,5-tetrahydro-1H-naphthalen-2-ol
• Synonyms: TRICHLOROHEXAHYDRO-β-NAPHTHOL

Database IDs

• PubChem SID: 162106574
• PubChem CID: 44135730

CALCULATED PROPERTIES

• Acid pKa: 10.777655
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2319975
• LogD (pH = 7.4): 3.2318182
• Log P: 3.2319999
• Molar Refractivity: 61.415 cm^3
• Polarizability: 23.40767 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05219251

MP Biomedicals Rare Chemical collection