3-chloro-4-ethoxyaniline

• ChemBase ID: 259797
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: c1(cc(N)ccc1OCC)Cl
• Canonical SMILES: CCOc1ccc(cc1Cl)N
• InChI: InChI=1S/C8H10ClNO/c1-2-11-8-4-3-6(10)5-7(8)9/h3-5H,2,10H2,1H3
• InChIKey: KJTDPHIGJZLWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-ethoxyaniline
• IUPAC Traditional name: 3-chloro-4-ethoxyaniline
• Synonyms: 3-chloro-4-ethoxyaniline; (3-chloro-4-ethoxyphenyl)amine

Database IDs

• CAS Number: 5211-02-9
• MDL Number: MFCD08687289
• PubChem SID: 164315707
• PubChem CID: 12748736

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9210916
• LogD (pH = 7.4): 1.9471585
• Log P: 1.9475012
• Molar Refractivity: 46.775 cm^3
• Polarizability: 17.718733 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 2.144

Product Information

• Purity: 95%