2-(4-chlorophenoxy)aniline

• ChemBase ID: 19539
• Molecular Formular: C12H10ClNO
• Molecular Mass: 219.6669
• Monoisotopic Mass: 219.04509163
• SMILES: c1(Oc2ccc(Cl)cc2)c(N)cccc1
• Canonical SMILES: Clc1ccc(cc1)Oc1ccccc1N
• InChI: InChI=1S/C12H10ClNO/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14/h1-8H,14H2
• InChIKey: QKKBREBZMUFUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)aniline
• IUPAC Traditional name: 2-(4-chlorophenoxy)aniline
• Synonyms: 2-(4-Chlorophenoxy)benzenamine; o-(p-Chlorophenoxy)aniline; 2-Amino-4'-chlorodiphenyl Ether; 2-(4-Chlorophenoxy)aniline

Database IDs

• CAS Number: 2770-11-8
• MDL Number: MFCD00025168
• PubChem SID: 160982846
• PubChem CID: 76010

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.247682
• LogD (pH = 7.4): 3.2486396
• Log P: 3.2486517
• Molar Refractivity: 61.804 cm^3
• Polarizability: 23.651497 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.906

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - C374980

Amoxapine impurity.

REFERENCES

• Matsuo, M., et al.: Chem. Pharma. Bull., 33, 4409 (1985)