2-butyl-7-chloro-1H-indene

• ChemBase ID: 291930
• Molecular Formular: C13H15Cl
• Molecular Mass: 206.7112
• Monoisotopic Mass: 206.08622816
• SMILES: CCCCC1=Cc2cccc(Cl)c2C1
• Canonical SMILES: CCCCC1=Cc2c(C1)c(Cl)ccc2
• InChI: InChI=1S/C13H15Cl/c1-2-3-5-10-8-11-6-4-7-13(14)12(11)9-10/h4,6-8H,2-3,5,9H2,1H3
• InChIKey: JEVWWFHNDCXAIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-7-chloro-1H-indene
• IUPAC Traditional name: 2-butyl-4-chloro-3H-indene
• Synonyms: 2-Butyl-7-chloro-1H-indene

Database IDs

• CAS Number: 1003709-15-6
• MDL Number: MFCD09835217
• PubChem SID: 180677461
• PubChem CID: 45073543

CALCULATED PROPERTIES

• Acid pKa: 18.370554
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.8828216
• LogD (pH = 7.4): 4.8828216
• Log P: 4.8828216
• Molar Refractivity: 62.9456 cm^3
• Polarizability: 24.20373 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%