2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one

• ChemBase ID: 149089
• Molecular Formular: C21H18N6O
• Molecular Mass: 370.40722
• Monoisotopic Mass: 370.15420923
• SMILES: CC1C/C(=C/c2ccc(cc2)N=[N+]=[N-])/C(=O)/C(=C/c2ccc(cc2)N=[N+]=[N-])/C1
• Canonical SMILES: CC1C/C(=C/c2ccc(cc2)N=[N+]=[N-])/C(=O)/C(=C/c2ccc(cc2)N=[N+]=[N-])/C1
• InChI: InChI=1S/C21H18N6O/c1-14-10-17(12-15-2-6-19(7-3-15)24-26-22)21(28)18(11-14)13-16-4-8-20(9-5-16)25-27-23/h2-9,12-14H,10-11H2,1H3
• InChIKey: MLIWQXBKMZNZNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one
• IUPAC Traditional name: 2,6-bis[(4-azidophenyl)methylidene]-4-methylcyclohexan-1-one
• Synonyms: 2,6-Bis(4-azidobenzylidene)-4-methylcyclohexanone; 2,6-二(4-叠氮苯亚甲基)-4-甲基环己酮

Database IDs

• CAS Number: 5284-79-7
• EC Number: 226-117-9
• MDL Number: MFCD00011665
• Beilstein Number: 3017027
• PubChem SID: 162243257; 24848712; 24856859
• PubChem CID: 6379368

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.4967546
• LogD (pH = 7.4): 6.4967546
• Log P: 6.724846
• Molar Refractivity: 113.664 cm^3
• Polarizability: 39.958233 Å^3
• Polar Surface Area: 75.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 124-126 °C(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16-33
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H228
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (calc. based on dry substance, HPLC); 97%
• Grade: technical
• Contains: ~40% water as stabilizer; 20-45% water as stabilizer
• Quality: moistened with water
• Empirical Formula (Hill Notation): C21H18N6O

DETAILS

Sigma Aldrich - 283029

Packaging
5 g in glass bottle