2-methyl-1H-indene

• ChemBase ID: 146605
• Molecular Formular: C10H10
• Molecular Mass: 130.1864
• Monoisotopic Mass: 130.07825032
• SMILES: CC1=Cc2ccccc2C1
• Canonical SMILES: CC1=Cc2c(C1)cccc2
• InChI: InChI=1S/C10H10/c1-8-6-9-4-2-3-5-10(9)7-8/h2-6H,7H2,1H3
• InChIKey: YSAXEHWHSLANOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-indene
• IUPAC Traditional name: 2-methyl-1H-indene
• Synonyms: 2-Methylindene; 2-甲基茚

Database IDs

• CAS Number: 2177-47-1
• MDL Number: MFCD00274253
• PubChem SID: 162240799; 24868479
• PubChem CID: 16587

CALCULATED PROPERTIES

• Acid pKa: 19.281467
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.945071
• LogD (pH = 7.4): 2.945071
• Log P: 2.945071
• Molar Refractivity: 44.3378 cm^3
• Polarizability: 16.88404 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 45 °C/0.2 mmHg(lit.)
• Flash Point: 168.8 °F; 76 °C
• Density: 0.971 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.567(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H10

DETAILS

Sigma Aldrich - 449431

Packaging
1, 5 g in glass bottle