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

• ChemBase ID: 245288
• Molecular Formular: C11H11ClO
• Molecular Mass: 194.65744
• Monoisotopic Mass: 194.04984265
• SMILES: C1(=O)c2c(CC1(C)C)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=O)C(C2)(C)C
• InChI: InChI=1S/C11H11ClO/c1-11(2)6-7-3-4-8(12)5-9(7)10(11)13/h3-5H,6H2,1-2H3
• InChIKey: XFZYJZIKQGZVES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11219440
• PubChem SID: 164301198
• PubChem CID: 20523639

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5396013
• LogD (pH = 7.4): 3.5396013
• Log P: 3.5396013
• Molar Refractivity: 53.606 cm^3
• Polarizability: 20.717995 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.543

Product Information

• Purity: 95%