8-nitroquinoline

• ChemBase ID: 91511
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: n1cccc2cccc(c12)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1nccc2
• InChI: InChI=1S/C9H6N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H
• InChIKey: OQHHSGRZCKGLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-nitroquinoline
• IUPAC Traditional name: 8-nitroquinoline
• Synonyms: 8-Nitroquinoline; 8-Nitroquinoline; 8-硝基喹啉

Database IDs

• CAS Number: 607-35-2
• EC Number: 210-135-9
• MDL Number: MFCD00006806
• Beilstein Number: 135178
• PubChem SID: 24847955; 162078210
• PubChem CID: 11830

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.070871
• LogD (pH = 7.4): 2.0708845
• Log P: 2.0708847
• Molar Refractivity: 46.2998 cm^3
• Polarizability: 18.805279 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90°C; 89-91 °C(lit.); 89-91°C

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: VC1925000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40; 36/37/38-40-68
• Safety Statements: 26-27-36/37/39; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351; H341-H351-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H6N2O2

DETAILS

MP Biomedicals - 05205543

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 130273

Packaging
5 g in glass bottle