1-chloro-4,7-difluoro-2,3-dihydro-1H-indene

• ChemBase ID: 242349
• Molecular Formular: C9H7ClF2
• Molecular Mass: 188.6016864
• Monoisotopic Mass: 188.02043434
• SMILES: c12c(CCC2Cl)c(ccc1F)F
• Canonical SMILES: Fc1ccc(c2c1CCC2Cl)F
• InChI: InChI=1S/C9H7ClF2/c10-6-2-1-5-7(11)3-4-8(12)9(5)6/h3-4,6H,1-2H2
• InChIKey: LDJOKJUNZNYOJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4,7-difluoro-2,3-dihydro-1H-indene
• IUPAC Traditional name: 1-chloro-4,7-difluoro-2,3-dihydro-1H-indene
• Synonyms: 1-chloro-4,7-difluoro-2,3-dihydro-1H-indene

Database IDs

• MDL Number: MFCD11219579
• PubChem SID: 164298259
• PubChem CID: 61384855

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.390116
• LogD (pH = 7.4): 3.390116
• Log P: 3.390116
• Molar Refractivity: 43.9385 cm^3
• Polarizability: 16.327433 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.624

Product Information

• Purity: 95%