6-methoxy-8-nitroquinoline

• ChemBase ID: 80832
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: n1c2c(ccc1)cc(cc2[N+](=O)[O-])OC
• Canonical SMILES: COc1cc2cccnc2c(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O3/c1-15-8-5-7-3-2-4-11-10(7)9(6-8)12(13)14/h2-6H,1H3
• InChIKey: MIMUSZHMZBJBPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-8-nitroquinoline
• IUPAC Traditional name: quinoline, 6-methoxy-8-nitro-
• Synonyms: 6-Methoxy-8-nitroquinoline; 6-Methoxy-8-nitroquinoline; 6-甲氧基-8-硝基喹啉

Database IDs

• CAS Number: 85-81-4
• EC Number: 201-633-7
• MDL Number: MFCD00006802
• PubChem SID: 162067951; 24852410
• PubChem CID: 6822

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9131943
• LogD (pH = 7.4): 1.9132131
• Log P: 1.9132134
• Molar Refractivity: 52.763 cm^3
• Polarizability: 21.325468 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160 °C(lit.); 158-160°C

Safety Information

• Storage Warning: Harmful
• RTECS: VC0365000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40
• Safety Statements: 26-27-36/37/39
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• 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

Product Information

• Purity: 95+%; 97%; 99%
• Empirical Formula (Hill Notation): C10H8N2O3

DETAILS

MP Biomedicals - 05204646

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 206571

Packaging
1 g in glass bottle