2-ethyl-1H-indene

• ChemBase ID: 136882
• Molecular Formular: C11H12
• Molecular Mass: 144.21298
• Monoisotopic Mass: 144.09390038
• SMILES: CCC1=Cc2ccccc2C1
• Canonical SMILES: CCC1=Cc2c(C1)cccc2
• InChI: InChI=1S/C11H12/c1-2-9-7-10-5-3-4-6-11(10)8-9/h3-7H,2,8H2,1H3
• InChIKey: BSHJHVHMLRKHBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1H-indene
• IUPAC Traditional name: 2-ethyl-1H-indene
• Synonyms: 2-Ethyl-1H-indene; 2-乙基-1H-茚

Database IDs

• CAS Number: 17059-50-6
• MDL Number: MFCD01321239
• PubChem SID: 162231149
• PubChem CID: 582328

CALCULATED PROPERTIES

• Acid pKa: 19.204586
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3896396
• LogD (pH = 7.4): 3.3896396
• Log P: 3.3896396
• Molar Refractivity: 48.9388 cm^3
• Polarizability: 18.730232 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-96°C/10mm; 95 °C/10 mmHg(lit.)
• Flash Point: 190 °F; 87°C(190°F); 88 °C
• Density: 0.964; 0.964 g/mL at 25 °C(lit.)
• Refractive Index: 1.5590; n20/D 1.559(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H12