3-phenyl-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 144961
• Molecular Formular: C15H12O
• Molecular Mass: 208.25518
• Monoisotopic Mass: 208.088815
• SMILES: c1ccc(cc1)C1CC(=O)c2c1cccc2
• Canonical SMILES: O=C1CC(c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C15H12O/c16-15-10-14(11-6-2-1-3-7-11)12-8-4-5-9-13(12)15/h1-9,14H,10H2
• InChIKey: SIUOTMYWHGODQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 3-phenyl-2,3-dihydroinden-1-one
• Synonyms: 3-Phenyl-1-indanone; 3-苯基-1-茚酮

Database IDs

• CAS Number: 16618-72-7
• MDL Number: MFCD00037722
• PubChem SID: 162239173; 24868211
• PubChem CID: 98146

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.257379
• LogD (pH = 7.4): 3.257379
• Log P: 3.257379
• Molar Refractivity: 64.3693 cm^3
• Polarizability: 24.807846 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 16.23134
• H Acceptors: 1
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 75-78 °C(lit.)
• Boiling Point: 148 °C/0.7 mmHg(lit.)

Safety Information

• RTECS: NK7538200
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C15H12O

DETAILS

Sigma Aldrich - 445924

Packaging
1 g in glass bottle