5-(benzyloxy)-2,4-dichloroaniline

• ChemBase ID: 41649
• Molecular Formular: C13H11Cl2NO
• Molecular Mass: 268.13854
• Monoisotopic Mass: 267.02176934
• SMILES: c1c(c(cc(c1N)Cl)Cl)OCc1ccccc1
• Canonical SMILES: Clc1cc(Cl)c(cc1OCc1ccccc1)N
• InChI: InChI=1S/C13H11Cl2NO/c14-10-6-11(15)13(7-12(10)16)17-8-9-4-2-1-3-5-9/h1-7H,8,16H2
• InChIKey: OUOCSSKTOYFHRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2,4-dichloroaniline
• IUPAC Traditional name: 5-(benzyloxy)-2,4-dichloroaniline
• Synonyms: 5-(Benzyloxy)-2,4-dichloroaniline

Database IDs

• CAS Number: 338960-25-1
• MDL Number: MFCD00974417
• PubChem SID: 162046412
• PubChem CID: 2764052

CALCULATED PROPERTIES

• Acid pKa: 19.95001
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9191108
• LogD (pH = 7.4): 3.9192097
• Log P: 3.9192111
• Molar Refractivity: 71.4438 cm^3
• Polarizability: 27.324102 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 105 °C; 102-105°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%