3a,4,7,7a-tetrahydro-1H-indene

• ChemBase ID: 302188
• Molecular Formular: C9H12
• Molecular Mass: 120.19158
• Monoisotopic Mass: 120.09390038
• SMILES: C1C=CCC2C1CC=C2
• Canonical SMILES: C1=CCC2C(C1)C=CC2
• InChI: InChI=1S/C9H12/c1-2-5-9-7-3-6-8(9)4-1/h1-3,6,8-9H,4-5,7H2
• InChIKey: UFERIGCCDYCZLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3a,4,7,7a-tetrahydro-1H-indene
• IUPAC Traditional name: 3a,4,7,7a-tetrahydro-1H-indene
• Synonyms: 3a,4,7,7a-Tetrahydroindene; 3a,4,7,7a-四氢茚

Database IDs

• CAS Number: 3048-65-5
• EC Number: 221-260-3
• MDL Number: MFCD00021227
• Beilstein Number: 1902859

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.4984496
• LogD (pH = 7.4): 2.4984496
• Log P: 2.4984496
• Molar Refractivity: 41.7352 cm^3
• Polarizability: 15.418333 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 158-160°C
• Flash Point: 38°C(100°F)
• Density: 0.930
• Refractive Index: 1.4970

Safety Information

• RTECS: NK8750000
• European Hazard Symbols: X
• UN Number: UN3295
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-65
• Safety Statements: 23-36-62
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS08
• GHS Hazard statements: H304-H226
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A

Product Information

• Purity: 98%