5-chloro-2-(3-chlorophenoxy)aniline

• ChemBase ID: 19676
• Molecular Formular: C12H9Cl2NO
• Molecular Mass: 254.11196
• Monoisotopic Mass: 253.00611927
• SMILES: c1(c(cc(cc1)Cl)N)Oc1cc(Cl)ccc1
• Canonical SMILES: Clc1ccc(c(c1)N)Oc1cccc(c1)Cl
• InChI: InChI=1S/C12H9Cl2NO/c13-8-2-1-3-10(6-8)16-12-5-4-9(14)7-11(12)15/h1-7H,15H2
• InChIKey: MIVWWUTZJZOVJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(3-chlorophenoxy)aniline
• IUPAC Traditional name: 5-chloro-2-(3-chlorophenoxy)aniline
• Synonyms: 5-Chloro-2-(3-chlorophenoxy)aniline

Database IDs

• MDL Number: MFCD07365151
• PubChem SID: 160982983
• PubChem CID: 17605560

CALCULATED PROPERTIES

• Acid pKa: 19.755297
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8525367
• LogD (pH = 7.4): 3.8526943
• Log P: 3.8526964
• Molar Refractivity: 66.6088 cm^3
• Polarizability: 25.534418 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