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

• ChemBase ID: 9003
• Molecular Formular: C6H2Cl2FNO2
• Molecular Mass: 209.9899832
• Monoisotopic Mass: 208.94466189
• SMILES: c1c(c(cc(c1[N+](=O)[O-])Cl)Cl)F
• Canonical SMILES: [O-][N+](=O)c1cc(F)c(cc1Cl)Cl
• InChI: InChI=1S/C6H2Cl2FNO2/c7-3-1-4(8)6(10(11)12)2-5(3)9/h1-2H
• InChIKey: CIZHSFBFELYEGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dichloro-2-fluoro-4-nitrobenzene
• IUPAC Traditional name: 1,5-dichloro-2-fluoro-4-nitrobenzene
• Synonyms: 2,4-Dichloro-5-fluoronitrobenzene; 1,5-Dichloro-2-fluoro-4-nitrobenzene; 2,4-Dichloro-5-fluoronitrobenzene 97%; 1,5-Dichloro-2-fluoro-4-nitrobenzene

Database IDs

• CAS Number: 2105-59-1
• MDL Number: MFCD00115003
• PubChem SID: 160972310
• PubChem CID: 2736831

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: 42.2045 cm^3
• Polarizability: 16.027151 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 56°C/0.5mm

Safety Information

• Storage Warning: Harmful/Irritant
• TSCA Listed: false

Product Information

• Purity: 97%