4-chloro-1,1-dimethyl-1,2,3,4-tetrahydronaphthalene

• ChemBase ID: 243184
• Molecular Formular: C12H15Cl
• Molecular Mass: 194.7005
• Monoisotopic Mass: 194.08622816
• SMILES: c12c(C(CCC1(C)C)Cl)cccc2
• Canonical SMILES: ClC1CCC(c2c1cccc2)(C)C
• InChI: InChI=1S/C12H15Cl/c1-12(2)8-7-11(13)9-5-3-4-6-10(9)12/h3-6,11H,7-8H2,1-2H3
• InChIKey: QNTZIHVZGZEHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,1-dimethyl-1,2,3,4-tetrahydronaphthalene
• IUPAC Traditional name: 4-chloro-1,1-dimethyl-3,4-dihydro-2H-naphthalene
• Synonyms: 4-chloro-1,1-dimethyl-1,2,3,4-tetrahydronaphthalene

Database IDs

• MDL Number: MFCD11200503
• PubChem SID: 164299094
• PubChem CID: 43147464

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.136347
• LogD (pH = 7.4): 4.136347
• Log P: 4.136347
• Molar Refractivity: 57.1304 cm^3
• Polarizability: 22.389034 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.935

Product Information

• Purity: 95%