2-chloro-4,5-dimethoxyaniline

• ChemBase ID: 252791
• Molecular Formular: C8H10ClNO2
• Molecular Mass: 187.6235
• Monoisotopic Mass: 187.04000625
• SMILES: c1c(c(cc(c1OC)OC)Cl)N
• Canonical SMILES: COc1cc(Cl)c(cc1OC)N
• InChI: InChI=1S/C8H10ClNO2/c1-11-7-3-5(9)6(10)4-8(7)12-2/h3-4H,10H2,1-2H3
• InChIKey: LRNKEBRHHZJMCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,5-dimethoxyaniline
• IUPAC Traditional name: 2-chloro-4,5-dimethoxyaniline
• Synonyms: 2-chloro-4,5-dimethoxyaniline

Database IDs

• CAS Number: 32829-09-7
• MDL Number: MFCD08691143
• PubChem SID: 164308701
• PubChem CID: 12221824

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4313065
• LogD (pH = 7.4): 1.4330003
• Log P: 1.433022
• Molar Refractivity: 48.4896 cm^3
• Polarizability: 18.410265 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 1.549

Product Information

• Purity: 95%