5-chloro-1,1-difluoro-2,3-dihydro-1H-indene

• ChemBase ID: 32090
• Molecular Formular: C9H7ClF2
• Molecular Mass: 188.6016864
• Monoisotopic Mass: 188.02043434
• SMILES: c1cc2c(cc1Cl)CCC2(F)F
• Canonical SMILES: Clc1ccc2c(c1)CCC2(F)F
• InChI: InChI=1S/C9H7ClF2/c10-7-1-2-8-6(5-7)3-4-9(8,11)12/h1-2,5H,3-4H2
• InChIKey: CWIHRRQFKNZKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,1-difluoro-2,3-dihydro-1H-indene
• IUPAC Traditional name: 5-chloro-1,1-difluoro-2,3-dihydroindene
• Synonyms: 5-Chloro-1,1-difluoroindan

Database IDs

• MDL Number: MFCD11845802
• PubChem SID: 160995397
• PubChem CID: 45790641

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4564412
• LogD (pH = 7.4): 3.4564412
• Log P: 3.4564412
• Molar Refractivity: 44.0754 cm^3
• Polarizability: 16.41941 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%