4-(3,4-dichlorophenoxy)aniline

• ChemBase ID: 75404
• Molecular Formular: C12H9Cl2NO
• Molecular Mass: 254.11196
• Monoisotopic Mass: 253.00611927
• SMILES: O(c1ccc(cc1)N)c1ccc(c(c1)Cl)Cl
• Canonical SMILES: Nc1ccc(cc1)Oc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H9Cl2NO/c13-11-6-5-10(7-12(11)14)16-9-3-1-8(15)2-4-9/h1-7H,15H2
• InChIKey: BRHDZZRNYSNPSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dichlorophenoxy)aniline
• IUPAC Traditional name: 4-(3,4-dichlorophenoxy)aniline
• Synonyms: 4-(3,4-Dichlorophenoxy)aniline

Database IDs

• MDL Number: MFCD00459613
• PubChem SID: 162040322
• PubChem CID: 12604367

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.841177
• LogD (pH = 7.4): 3.8525496
• Log P: 3.8526964
• Molar Refractivity: 66.6088 cm^3
• Polarizability: 25.564796 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68.7-70.3°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold