6-nitroquinoline

• ChemBase ID: 68151
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: n1cccc2cc(ccc12)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C9H6N2O2/c12-11(13)8-3-4-9-7(6-8)2-1-5-10-9/h1-6H
• InChIKey: SMHPLBXIVNQFBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitroquinoline
• IUPAC Traditional name: 6-nitroquinoline
• Synonyms: 6-Nitroquinoline; 6-Nitroquinoline; 6-硝基喹啉

Database IDs

• CAS Number: 613-50-3
• EC Number: 210-346-6
• MDL Number: MFCD00006799
• Beilstein Number: 136138
• PubChem SID: 162033883; 24897572
• PubChem CID: 11945

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0678384
• LogD (pH = 7.4): 2.070846
• Log P: 2.0708847
• Molar Refractivity: 46.2998 cm^3
• Polarizability: 18.796885 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C; 151-153 °C(lit.); 151-153(subl.)°C; 151-153°C subl.
• Hydrophobicity(logP): 1.907

Safety Information

• Storage Warning: Harmful; IRRITANT
• RTECS: VC1900000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-40; 68; R:22
• Safety Statements: 36/37; 7-22-36-45; S:36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H351; H341
• GHS Precautionary statements: P280; P281-P201-P202-P308+P313-P405-P501A
• 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%; 95+%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C9H6N2O2

DETAILS

MP Biomedicals - 05214493

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N24005

Packaging
25 g in glass bottle