1-chloro-3,4-dimethyl-2,3-dihydro-1H-indene

• ChemBase ID: 245084
• Molecular Formular: C11H13Cl
• Molecular Mass: 180.67392
• Monoisotopic Mass: 180.0705781
• SMILES: c12C(CC(c1cccc2C)Cl)C
• Canonical SMILES: CC1CC(c2c1c(C)ccc2)Cl
• InChI: InChI=1S/C11H13Cl/c1-7-4-3-5-9-10(12)6-8(2)11(7)9/h3-5,8,10H,6H2,1-2H3
• InChIKey: GZDVXHOGOJMTDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18624487
• PubChem SID: 164300994
• PubChem CID: 63821570

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9051526
• LogD (pH = 7.4): 3.9051526
• Log P: 3.9051526
• Molar Refractivity: 53.0955 cm^3
• Polarizability: 20.466404 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.356

Product Information

• Purity: 95%