4-chloro-1-fluoro-2-nitrobenzene

• ChemBase ID: 67397
• Molecular Formular: C6H3ClFNO2
• Molecular Mass: 175.5449232
• Monoisotopic Mass: 174.98363424
• SMILES: c1(c(ccc(c1)Cl)F)[N+](=O)[O-]
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C6H3ClFNO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H
• InChIKey: DIAWBHLTWNWYGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-fluoro-2-nitrobenzene
• IUPAC Traditional name: 4-chloro-1-fluoro-2-nitrobenzene
• Synonyms: 5-Chloro-2-fluoronitrobenzene; 4-Chloro-1-fluoro-2-nitrobenzene; 4-chloro-1-fluoro-2-nitrobenzene

Database IDs

• CAS Number: 345-18-6
• MDL Number: MFCD00069418
• PubChem SID: 162033132
• PubChem CID: 67660

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: 13.972044 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 8°C
• Boiling Point: 237°C
• Flash Point: 113°C

Safety Information

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

Product Information

• Purity: 95+%; 96%; 97%