1,3-difluoro-5-nitrobenzene

• ChemBase ID: 16323
• Molecular Formular: C6H3F2NO2
• Molecular Mass: 159.0903264
• Monoisotopic Mass: 159.01318478
• SMILES: c1(cc(cc(c1)[N+](=O)[O-])F)F
• Canonical SMILES: Fc1cc(cc(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C6H3F2NO2/c7-4-1-5(8)3-6(2-4)9(10)11/h1-3H
• InChIKey: AUQBBDWDLJSKMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoro-5-nitrobenzene
• IUPAC Traditional name: benzene, 1,3-difluoro-5-nitro-
• Synonyms: 3,5-Difluoronitrobenzene; 3,5-Difluoronitrobenzene; 1,3-Difluoro-5-nitrobenzene; 1,3-difluoro-5-nitrobenzene; 3,5-Difluoronitrobenzene; 3,5-二氟硝基苯

Database IDs

• CAS Number: 2265-94-3
• EC Number: 218-867-0
• MDL Number: MFCD00012142
• PubChem SID: 160979630; 24858470
• PubChem CID: 75272

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: 11.865206 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 17 °C(lit.); 17°C; 17°C
• Boiling Point: 176-177 °C(lit.); 176-177°C; 176-177°C
• Flash Point: 165.2 °F; 74 °C; 74°C(165°F)
• Density: 1.407; 1.407 g/mL at 25 °C(lit.)
• Refractive Index: 1.499; 1.4990; n20/D 1.499(lit.)
• Hydrophobicity(logP): 2.171

Safety Information

• Storage Warning: Irritant; IRRITANT, IRRITANT-HARMFUL
• RTECS: CZ5712000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H227-H300-H310-H330; H315-H319-H335
• GHS Precautionary statements: P210-P301+P310-P304+P340-P320-P330-P361-P405-P501; 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%; 99%
• Linear Formula: F2C6H3NO2

DETAILS

Sigma Aldrich - 306010

Packaging
5 g in glass bottle