1,2-dichloro-4-fluoro-5-nitrobenzene

• ChemBase ID: 100190
• Molecular Formular: C6H2Cl2FNO2
• Molecular Mass: 209.9899832
• Monoisotopic Mass: 208.94466189
• SMILES: Clc1cc(c(cc1Cl)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(cc1F)Cl
• InChI: InChI=1S/C6H2Cl2FNO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H
• InChIKey: FXOCDIKCKFOUDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloro-4-fluoro-5-nitrobenzene
• IUPAC Traditional name: 1,2-dichloro-4-fluoro-5-nitrobenzene
• Synonyms: 4,5-Dichloro-2-fluoronitrobenzene 95%; 1,2-Dichloro-4-fluoro-5-nitrobenzene; 4,5-Dichloro-2-fluoronitrobenzene; 1,2-二氯-4-氟-5-硝基苯

Database IDs

• CAS Number: 2339-78-8
• MDL Number: MFCD00075330
• PubChem SID: 162086280; 24861339
• PubChem CID: 533951

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2640214
• LogD (pH = 7.4): 3.2640214
• Log P: 3.2640214
• Molar Refractivity: 43.2087 cm^3
• Polarizability: 16.004137 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 17 °C(lit.); 17°C
• Boiling Point: 247 °C(lit.); 247°C
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 1.596; 1.596 g/mL at 25 °C(lit.)
• Refractive Index: 1.575; n20/D 1.575(lit.)

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Linear Formula: Cl2C6H2(F)NO2

DETAILS

Sigma Aldrich - 345660

Packaging
5 g in glass bottle