5-nitroquinoline

• ChemBase ID: 88075
• Molecular Formular: C9H6N2O2
• Molecular Mass: 174.15614
• Monoisotopic Mass: 174.04292744
• SMILES: n1cccc2c(cccc12)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1cccn2
• InChI: InChI=1S/C9H6N2O2/c12-11(13)9-5-1-4-8-7(9)3-2-6-10-8/h1-6H
• InChIKey: NDDZXHOCOKCNBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitroquinoline
• IUPAC Traditional name: 5-nitroquinoline
• Synonyms: 5-Nitroquinoline; 5-Nitroquinoline; 5-硝基喹啉

Database IDs

• CAS Number: 607-34-1
• EC Number: 210-134-3
• MDL Number: MFCD00006790
• PubChem SID: 162075115; 24897569
• PubChem CID: 11829

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0708256
• LogD (pH = 7.4): 2.070884
• Log P: 2.0708847
• Molar Refractivity: 46.2998 cm^3
• Polarizability: 18.803692 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-73 °C(lit.); 71-73°C; 72 - 73°C
• Hydrophobicity(logP): 1.907

Safety Information

• Storage Warning: Irritant
• RTECS: VC1850000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-40
• Safety Statements: 7-22-36-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H351
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%; 99%
• Empirical Formula (Hill Notation): C9H6N2O2

DETAILS

MP Biomedicals - 05217033

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N23807

Packaging
5, 25 g in glass bottle