4-(3-chloro-4-fluorophenoxy)-3-fluoroaniline hydrochloride

• ChemBase ID: 20449
• Molecular Formular: C12H9Cl2F2NO
• Molecular Mass: 292.1087664
• Monoisotopic Mass: 291.00292571
• SMILES: c1(c(cc(N)cc1)F)Oc1cc(c(cc1)F)Cl.Cl
• Canonical SMILES: Nc1ccc(c(c1)F)Oc1ccc(c(c1)Cl)F.Cl
• InChI: InChI=1S/C12H8ClF2NO.ClH/c13-9-6-8(2-3-10(9)14)17-12-4-1-7(16)5-11(12)15;/h1-6H,16H2;1H
• InChIKey: VMYLXOPRDWUQHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-4-fluorophenoxy)-3-fluoroaniline hydrochloride
• IUPAC Traditional name: 4-(3-chloro-4-fluorophenoxy)-3-fluoroaniline hydrochloride
• Synonyms: 4-(3-Chloro-4-fluorophenoxy)-3-fluorophenylamine hydrochloride

Database IDs

• MDL Number: MFCD11100485
• PubChem SID: 160983756
• PubChem CID: 46735598

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.532487
• LogD (pH = 7.4): 3.534036
• Log P: 3.5340557
• Molar Refractivity: 62.2368 cm^3
• Polarizability: 23.12505 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