4-(4-chlorophenoxy)-3-fluoroaniline

• ChemBase ID: 20461
• Molecular Formular: C12H9ClFNO
• Molecular Mass: 237.6573632
• Monoisotopic Mass: 237.03566981
• SMILES: c1(c(cc(N)cc1)F)Oc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Oc1ccc(cc1F)N
• InChI: InChI=1S/C12H9ClFNO/c13-8-1-4-10(5-2-8)16-12-6-3-9(15)7-11(12)14/h1-7H,15H2
• InChIKey: QUDNGESABWWZII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-3-fluoroaniline
• IUPAC Traditional name: 4-(4-chlorophenoxy)-3-fluoroaniline
• Synonyms: 4-(4-Chlorophenoxy)-3-fluoroaniline

Database IDs

• CAS Number: 946664-06-8
• MDL Number: MFCD08687429
• PubChem SID: 160983768
• PubChem CID: 26190202

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3891485
• LogD (pH = 7.4): 3.3913257
• Log P: 3.3913536
• Molar Refractivity: 62.0204 cm^3
• Polarizability: 23.33516 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false