3-nitrofluoranthene

• ChemBase ID: 148191
• Molecular Formular: C16H9NO2
• Molecular Mass: 247.24816
• Monoisotopic Mass: 247.06332853
• SMILES: c1ccc2c(c1)c1cccc3c1c2ccc3[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c3c1cccc3c1c2cccc1
• InChI: InChI=1S/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H
• InChIKey: PIHGQKMEAMSUNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrofluoranthene
• IUPAC Traditional name: 3-nitrofluoranthene
• Synonyms: 3-Nitrofluoranthene; 3-硝基荧蒽

Database IDs

• CAS Number: 892-21-7
• MDL Number: MFCD00085494
• Beilstein Number: 2216474
• PubChem SID: 162242368; 24865318; 24892221
• PubChem CID: 13462

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.223912
• LogD (pH = 7.4): 4.223912
• Log P: 4.223912
• Molar Refractivity: 74.0473 cm^3
• Polarizability: 31.47998 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-159 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%
• Grade: BCR® certified Reference Material; technical grade
• Empirical Formula (Hill Notation): C16H9NO2

DETAILS

Sigma Aldrich - 405604

Packaging
1 g in glass bottle

Sigma Aldrich - BCR310

Legal Information
BCR is a registered trademark of European Commission