3,4-dichloro-N-(2-phenoxyethyl)aniline

• ChemBase ID: 28894
• Molecular Formular: C14H13Cl2NO
• Molecular Mass: 282.16512
• Monoisotopic Mass: 281.0374194
• SMILES: c1(cc(NCCOc2ccccc2)ccc1Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)NCCOc1ccccc1
• InChI: InChI=1S/C14H13Cl2NO/c15-13-7-6-11(10-14(13)16)17-8-9-18-12-4-2-1-3-5-12/h1-7,10,17H,8-9H2
• InChIKey: SQOXYKLKQYSQKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-N-(2-phenoxyethyl)aniline
• IUPAC Traditional name: 3,4-dichloro-N-(2-phenoxyethyl)aniline
• Synonyms: 3,4-Dichloro-N-(2-phenoxyethyl)aniline

Database IDs

• MDL Number: MFCD03210901
• PubChem SID: 160992201
• PubChem CID: 28308055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.294179
• LogD (pH = 7.4): 4.2981124
• Log P: 4.298163
• Molar Refractivity: 76.4136 cm^3
• Polarizability: 29.175867 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false