1-chloro-2-fluoro-3-nitrobenzene

• ChemBase ID: 67665
• Molecular Formular: C6H3ClFNO2
• Molecular Mass: 175.5449232
• Monoisotopic Mass: 174.98363424
• SMILES: c1(c(c(ccc1)Cl)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1F)Cl
• InChI: InChI=1S/C6H3ClFNO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H
• InChIKey: RBAHXNSORRGCQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-fluoro-3-nitrobenzene
• IUPAC Traditional name: 1-chloro-2-fluoro-3-nitrobenzene
• Synonyms: 3-Chloro-2-fluoronitrobenzene; 1-Chloro-2-fluoro-3-nitrobenzene; 1-Chloro-2-fluoro-3-nitro-benzene

Database IDs

• CAS Number: 2106-49-2
• MDL Number: MFCD00069417
• PubChem SID: 162033400
• PubChem CID: 75016

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6599767
• LogD (pH = 7.4): 2.6599767
• Log P: 2.6599767
• Molar Refractivity: 37.3997 cm^3
• Polarizability: 13.999237 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-40°C
• Flash Point: >110°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%