2,3,4,7-tetrahydro-1H-indene

• ChemBase ID: 150909
• Molecular Formular: C9H12
• Molecular Mass: 120.19158
• Monoisotopic Mass: 120.09390038
• SMILES: C1CC2=C(C1)CC=CC2
• Canonical SMILES: C1CC2=C(C1)CC=CC2
• InChI: InChI=1S/C9H12/c1-2-5-9-7-3-6-8(9)4-1/h1-2H,3-7H2
• InChIKey: PJEOOBRBALZZSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,7-tetrahydro-1H-indene
• IUPAC Traditional name: 2,3,4,7-tetrahydro-1H-indene
• Synonyms: Bicyclo[4.3.0]nona-3,6(1)-diene; 双环[4.3.0]九硝基三联苯-3,6(1)-二烯

Database IDs

• CAS Number: 7603-37-4
• EC Number: 231-514-5
• MDL Number: MFCD00003776
• PubChem SID: 24848949; 162245069
• PubChem CID: 82076

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.411134
• LogD (pH = 7.4): 2.411134
• Log P: 2.411134
• Molar Refractivity: 41.202 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: 178 °C(lit.)
• Flash Point: 10 °C; 50 °F
• Density: 0.931 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.508(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-29-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 85%
• Grade: technical grade
• Empirical Formula (Hill Notation): C9H12

DETAILS

Sigma Aldrich - 149373

Other Notes
remainder indan
Packaging
10 g in glass bottle