4-chloro-2-fluoro-N,N-dimethylaniline

• ChemBase ID: 97237
• Molecular Formular: C8H9ClFN
• Molecular Mass: 173.6151632
• Monoisotopic Mass: 173.04075519
• SMILES: N(c1c(cc(cc1)Cl)F)(C)C
• Canonical SMILES: Clc1ccc(c(c1)F)N(C)C
• InChI: InChI=1S/C8H9ClFN/c1-11(2)8-4-3-6(9)5-7(8)10/h3-5H,1-2H3
• InChIKey: TXJLHDSSYMUMFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-fluoro-N,N-dimethylaniline
• IUPAC Traditional name: 4-chloro-2-fluoro-N,N-dimethylaniline
• Synonyms: 4-Chloro-N,N-dimethyl-2-fluoroaniline 98%

Database IDs

• MDL Number: MFCD04116327
• PubChem SID: 162083848
• PubChem CID: 40425368

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8280334
• LogD (pH = 7.4): 2.8280363
• Log P: 2.8280363
• Molar Refractivity: 45.5078 cm^3
• Polarizability: 16.704565 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant