1,1,5-trifluoro-2,3-dihydro-1H-indene

• ChemBase ID: 32146
• Molecular Formular: C9H7F3
• Molecular Mass: 172.1470896
• Monoisotopic Mass: 172.04998488
• SMILES: FC1(F)c2c(CC1)cc(F)cc2
• Canonical SMILES: Fc1ccc2c(c1)CCC2(F)F
• InChI: InChI=1S/C9H7F3/c10-7-1-2-8-6(5-7)3-4-9(8,11)12/h1-2,5H,3-4H2
• InChIKey: SIYIKVIUISXNQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,5-trifluoro-2,3-dihydro-1H-indene
• IUPAC Traditional name: 1,1,5-trifluoro-2,3-dihydroindene
• Synonyms: 1,1,5-Trifluoroindan

Database IDs

• CAS Number: 57584-73-3
• MDL Number: MFCD11845848
• PubChem SID: 160995453
• PubChem CID: 45790642

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9950984
• LogD (pH = 7.4): 2.9950984
• Log P: 2.9950984
• Molar Refractivity: 39.487 cm^3
• Polarizability: 14.281796 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%