2,3-dichloro-1-fluoro-4-nitrobenzene

• ChemBase ID: 96981
• Molecular Formular: C6H2Cl2FNO2
• Molecular Mass: 209.9899832
• Monoisotopic Mass: 208.94466189
• SMILES: [N+](=O)(c1c(c(c(cc1)F)Cl)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1Cl)Cl)F
• InChI: InChI=1S/C6H2Cl2FNO2/c7-5-3(9)1-2-4(6(5)8)10(11)12/h1-2H
• InChIKey: QWQJCMSWGFVURH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36556-51-1
• MDL Number: MFCD09763598
• PubChem SID: 162083615
• PubChem CID: 14876020

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: 16.05433 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110°C
• Density: 1.600

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 98%