1,1,3,3,5-pentamethyl-4,6-dinitro-2,3-dihydro-1H-indene

• ChemBase ID: 158359
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: Cc1c(cc2c(c1[N+](=O)[O-])C(CC2(C)C)(C)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)c(cc2c1C(C)(C)CC2(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C14H18N2O4/c1-8-10(15(17)18)6-9-11(12(8)16(19)20)14(4,5)7-13(9,2)3/h6H,7H2,1-5H3
• InChIKey: UHWURQRPEIFIAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3,3,5-pentamethyl-4,6-dinitro-2,3-dihydro-1H-indene
• IUPAC Traditional name: moskene
• Synonyms: 1,1,3,3,5-Pentamethyl-4,6-dinitroindane; Musk moskene solution; 1,1,3,3,5-五甲基-4,6-二硝基茚; 麝香 溶液

Database IDs

• CAS Number: 116-66-5
• EC Number: 200-835-2
• MDL Number: MFCD00021242
• Beilstein Number: 2163411
• PubChem SID: 162252495; 24870093
• PubChem CID: 67005

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5484533
• LogD (pH = 7.4): 4.5484533
• Log P: 4.5484533
• Molar Refractivity: 76.6772 cm^3
• Polarizability: 27.873287 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1648
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1648 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: analytical standard, for environmental analysis