2-nitro-9H-fluorene

• ChemBase ID: 70391
• Molecular Formular: C13H9NO2
• Molecular Mass: 211.21606
• Monoisotopic Mass: 211.06332853
• SMILES: C1c2cc(ccc2c2ccccc12)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2
• InChIKey: XFOHWECQTFIEIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-9H-fluorene
• IUPAC Systematic name: 2-Nitro-9H-fluorene
• IUPAC Traditional name: nitrofluorene
• Synonyms: 2-Nitro-9H-fluorene; 2-Nitrofluorene; 2-NITROFLUORENE; 2-硝基芴

Database IDs

• CAS Number: 607-57-8
• EC Number: 210-138-5
• MDL Number: MFCD00001117
• Beilstein Number: 1877983
• PubChem SID: 162036110; 24897517
• PubChem CID: 11831
• CHEBI ID: 1224
• CHEMBL: 351487
• Chemspider ID: 11338
• KEGG ID: C10923
• MeSH Name: 2-Nitrofluorene
• Unique Ingredient Identifier: 191LL4U4GZ
• Wikipedia Title: 2-Nitrofluorene

CALCULATED PROPERTIES

• Acid pKa: 16.084452
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6790035
• LogD (pH = 7.4): 3.6790035
• Log P: 3.6790035
• Molar Refractivity: 61.1939 cm^3
• Polarizability: 24.17988 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C; 156-158 °C(lit.)
• Partition Coefficient: 3.982

Safety Information

• Storage Warning: IRRITANT
• RTECS: LL8225000
• European Hazard Symbols: Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 40-51/53; R:45; R40, R51/53
• Safety Statements: 36/37-61; S:28-36/37/39-45-53; S36/37, S61
• TSCA Listed: false
• GHS Pictograms: GHS health hazard; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: 351; H351-H411
• GHS Precautionary statements: 281; P273-P281
• 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
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C13H9NO2

DETAILS

MP Biomedicals - 05217090

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N16754

Packaging
5, 25 g in glass bottle