3,5-dichloro-4-(2-methoxyethoxy)aniline

• ChemBase ID: 246802
• Molecular Formular: C9H11Cl2NO2
• Molecular Mass: 236.09514
• Monoisotopic Mass: 235.01668396
• SMILES: c1(c(cc(cc1Cl)N)Cl)OCCOC
• Canonical SMILES: COCCOc1c(Cl)cc(cc1Cl)N
• InChI: InChI=1S/C9H11Cl2NO2/c1-13-2-3-14-9-7(10)4-6(12)5-8(9)11/h4-5H,2-3,12H2,1H3
• InChIKey: RBKKLQWVSGXOOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-(2-methoxyethoxy)aniline
• IUPAC Traditional name: 3,5-dichloro-4-(2-methoxyethoxy)aniline
• Synonyms: 3,5-dichloro-4-(2-methoxyethoxy)aniline

Database IDs

• MDL Number: MFCD11647684
• PubChem SID: 164302712
• PubChem CID: 13852142

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1417894
• LogD (pH = 7.4): 2.1476867
• Log P: 2.1477625
• Molar Refractivity: 57.8747 cm^3
• Polarizability: 22.22553 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 2.145

Product Information

• Purity: 95%