1,3-difluoro-2-nitrobenzene

• ChemBase ID: 67733
• Molecular Formular: C6H3F2NO2
• Molecular Mass: 159.0903264
• Monoisotopic Mass: 159.01318478
• SMILES: c1(c(c(ccc1)F)[N+](=O)[O-])F
• Canonical SMILES: [O-][N+](=O)c1c(F)cccc1F
• InChI: InChI=1S/C6H3F2NO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H
• InChIKey: SSNCMIDZGFCTST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoro-2-nitrobenzene
• IUPAC Traditional name: 1,3-difluoro-2-nitrobenzene
• Synonyms: 1,3-Difluoro-2-nitrobenzene; 2,6-Difluoronitrobenzene 98%; 1,3-Difluoro-2-nitrobenzene; 2,6-Difluoronitrobenzene 97%; 2,6-Difluoronitrobenzene; 2,6-Difluoronitrobenzene; 1,3-Difluoro-2-nitrobenzene; 2,6-Difluoronitrobenzene; 2,6-二氟硝基苯

Database IDs

• CAS Number: 19064-24-5
• EC Number: 242-793-8
• MDL Number: MFCD00192035
• PubChem SID: 162033468; 24863927
• PubChem CID: 87922

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.198634
• LogD (pH = 7.4): 2.198634
• Log P: 2.198634
• Molar Refractivity: 32.8113 cm^3
• Polarizability: 11.866601 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91-92 °C/11 mmHg(lit.); 91-92°C/11mm; 91-92°C/11mm
• Flash Point: 190.4 °F; 88 °C; 88°C; 88°C(190°F)
• Density: 1.503; 1.503 g/mL at 25 °C(lit.)
• Refractive Index: 1.494; 1.4940; n20/D 1.494(lit.)
• Hydrophobicity(logP): 1.571

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-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+%; 98%
• Linear Formula: F2C6H3NO2

DETAILS

Sigma Aldrich - 382957

Packaging
1, 5 g in glass bottle