1,2-difluoro-4-nitrobenzene

• ChemBase ID: 9339
• Molecular Formular: C6H3F2NO2
• Molecular Mass: 159.0903264
• Monoisotopic Mass: 159.01318478
• SMILES: c1(cc(c(cc1)F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C6H3F2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
• InChIKey: RUBQQRMAWLSCCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-difluoro-4-nitrobenzene
• IUPAC Traditional name: 1,2-difluoro-4-nitrobenzene
• Synonyms: 3,4-Difluoronitrobenzene; 1,2-Difluoro-4-nitrobenzene; 3,4-Difluoronitrobenzene 99%; 3,4-Difluoronitrobenzene; 3,4-Difluoronitrobenzene; 1,2-Difluoro-4-nitrobenzene; 3,4-Difluoro nitrobenzene; 1,2-difluoro-4-nitrobenzene; 1,2-二氟-4-硝基苯; 3,4-二氟硝基苯; 1,2-二氟-4-硝基苯

Database IDs

• CAS Number: 369-34-6
• EC Number: 206-718-2
• MDL Number: MFCD00007198
• Beilstein Number: 1944996
• PubChem SID: 24857335; 160972646
• PubChem CID: 123053

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: 11.862689 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-80 °C/11 mmHg(lit.); 76-80°C/11mm; 76-80°C/8mm
• Flash Point: 177.8 °F; 80°C(176°F); 81 °C; 81°C
• Density: 1.437; 1.437 g/mL at 25 °C(lit.); 1.441
• Refractive Index: 1.5080; 1.509; 1.5090; n20/D 1.509(lit.)
• Hydrophobicity(logP): 2.101

Safety Information

• Storage Warning: Irritant; IRRITANT, FLAMMABLE
• RTECS: CZ5710000
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: 2810; UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/37/38; 36/37/38
• Safety Statements: 26-28-36/37; 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H335-H373-H227
• GHS Precautionary statements: P210-P260-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%; 98+%; 99%; 99.5%
• Linear Formula: F2C6H3NO2

DETAILS

Sigma Aldrich - 288365

Packaging
10, 50 g in glass bottle