6-chloro-2,2-dimethyl-2,3-dihydro-1H-inden-1-ol

• ChemBase ID: 245306
• Molecular Formular: C11H13ClO
• Molecular Mass: 196.67332
• Monoisotopic Mass: 196.06549272
• SMILES: c12C(C(Cc1ccc(c2)Cl)(C)C)O
• Canonical SMILES: Clc1ccc2c(c1)C(O)C(C2)(C)C
• InChI: InChI=1S/C11H13ClO/c1-11(2)6-7-3-4-8(12)5-9(7)10(11)13/h3-5,10,13H,6H2,1-2H3
• InChIKey: NVRPZCMFLHAHFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,2-dimethyl-2,3-dihydro-1H-inden-1-ol
• IUPAC Traditional name: 6-chloro-2,2-dimethyl-1,3-dihydroinden-1-ol
• Synonyms: 6-chloro-2,2-dimethyl-2,3-dihydro-1H-inden-1-ol

Database IDs

• MDL Number: MFCD11219535
• PubChem SID: 164301216
• PubChem CID: 23136532

CALCULATED PROPERTIES

• Acid pKa: 13.942382
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0971386
• LogD (pH = 7.4): 3.0971384
• Log P: 3.0971386
• Molar Refractivity: 54.1292 cm^3
• Polarizability: 21.199574 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 3.269

Product Information

• Purity: 95%