2-propyl-1H-indene

• ChemBase ID: 139167
• Molecular Formular: C12H14
• Molecular Mass: 158.23956
• Monoisotopic Mass: 158.10955045
• SMILES: CCCC1=Cc2ccccc2C1
• Canonical SMILES: CCCC1=Cc2c(C1)cccc2
• InChI: InChI=1S/C12H14/c1-2-5-10-8-11-6-3-4-7-12(11)9-10/h3-4,6-8H,2,5,9H2,1H3
• InChIKey: DOUIKRLGKLTCJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-1H-indene
• IUPAC Traditional name: 2-propyl-1H-indene
• Synonyms: 2-Propyl-1H-indene; 2-丙基-1H-茚

Database IDs

• CAS Number: 92013-11-1
• MDL Number: MFCD01321240
• PubChem SID: 24870010; 162233415
• PubChem CID: 4140854

CALCULATED PROPERTIES

• Acid pKa: 19.186647
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8342083
• LogD (pH = 7.4): 3.8342083
• Log P: 3.8342083
• Molar Refractivity: 53.5398 cm^3
• Polarizability: 20.57661 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78 °C/0.5 mmHg(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 0.95 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.551(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H14