1-chloro-5-fluoro-2-methyl-3-nitrobenzene

• ChemBase ID: 95024
• Molecular Formular: C7H5ClFNO2
• Molecular Mass: 189.5715032
• Monoisotopic Mass: 188.99928431
• SMILES: Clc1c(c(cc(c1)F)[N+](=O)[O-])C
• Canonical SMILES: Fc1cc(Cl)c(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H5ClFNO2/c1-4-6(8)2-5(9)3-7(4)10(11)12/h2-3H,1H3
• InChIKey: ZUWXKAQJFDVCDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-5-fluoro-2-methyl-3-nitrobenzene
• IUPAC Traditional name: 1-chloro-5-fluoro-2-methyl-3-nitrobenzene
• Synonyms: 3-Chloro-5-fluoro-2-methylnitrobenzene; 2-Chloro-4-fluoro-6-nitrotoluene 98%

Database IDs

• MDL Number: MFCD03094191
• PubChem SID: 162081675
• PubChem CID: 2773699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.173398
• LogD (pH = 7.4): 3.173398
• Log P: 3.173398
• Molar Refractivity: 43.4451 cm^3
• Polarizability: 15.708808 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-39°C

Safety Information

• Storage Warning: Irritant