4-chloro-2-fluoro-1-nitrobenzene

• ChemBase ID: 7170
• Molecular Formular: C6H3ClFNO2
• Molecular Mass: 175.5449232
• Monoisotopic Mass: 174.98363424
• SMILES: c1cc(cc(c1[N+](=O)[O-])F)Cl
• Canonical SMILES: Clc1ccc(c(c1)F)[N+](=O)[O-]
• InChI: InChI=1S/C6H3ClFNO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H
• InChIKey: PTCPUGKKWNMITF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-fluoro-1-nitrobenzene
• IUPAC Traditional name: 4-chloro-2-fluoro-1-nitrobenzene
• Synonyms: 4-Chloro-2-fluoronitrobenzene; 1-Chloro-3-fluoro-4-nitrobenzene

Database IDs

• CAS Number: 700-37-8
• MDL Number: MFCD00042211
• PubChem SID: 160970477
• PubChem CID: 69691

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: 13.979574 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-49°C
• Flash Point: >110°C

Safety Information

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

Product Information

• Purity: 98%