4-nitro-2,3-dihydro-1H-indene

• ChemBase ID: 75324
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: [N+](=O)(c1c2c(ccc1)CCC2)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1CCC2
• InChI: InChI=1S/C9H9NO2/c11-10(12)9-6-2-4-7-3-1-5-8(7)9/h2,4,6H,1,3,5H2
• InChIKey: ZQABKMBXKCJTPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2,3-dihydro-1H-indene
• IUPAC Traditional name: 4-nitro-2,3-dihydro-1H-indene
• Synonyms: 4-Nitroindan; 4-Nitroindan; 4-硝基茚满

Database IDs

• CAS Number: 34701-14-9
• EC Number: 252-159-2
• MDL Number: MFCD00078173
• PubChem SID: 24873791; 162040242
• PubChem CID: 253578

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9209156
• LogD (pH = 7.4): 2.9209156
• Log P: 2.9209156
• Molar Refractivity: 46.2639 cm^3
• Polarizability: 16.835226 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-43 °C(lit.)
• Boiling Point: 105-107 °C/6 mmHg(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C9H9NO2

DETAILS

Sigma Aldrich - 515035

Packaging
5 g in glass bottle