1,3-dichloro-2-fluoro-5-nitrobenzene

• ChemBase ID: 93971
• Molecular Formular: C6H2Cl2FNO2
• Molecular Mass: 209.9899832
• Monoisotopic Mass: 208.94466189
• SMILES: Clc1cc(cc(c1F)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(c(c1)Cl)F
• InChI: InChI=1S/C6H2Cl2FNO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H
• InChIKey: VMAATSFMXSMKPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-fluoro-5-nitrobenzene
• IUPAC Traditional name: 1,3-dichloro-2-fluoro-5-nitrobenzene
• Synonyms: 1,3-Dichloro-2-fluoro-5-nitrobenzene; 3,5-Dichloro-4-fluoronitrobenzene; 3,5-Dichloro-4-fluoronitrobenzene 99%

Database IDs

• CAS Number: 3107-19-5
• MDL Number: MFCD00129963
• PubChem SID: 162080626
• PubChem CID: 76554

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: 16.02564 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%