4-chloro-2-methoxy-N-methylaniline

• ChemBase ID: 75564
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: Clc1cc(c(cc1)NC)OC
• Canonical SMILES: COc1cc(Cl)ccc1NC
• InChI: InChI=1S/C8H10ClNO/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5,10H,1-2H3
• InChIKey: ACQLZHZETZDZFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methoxy-N-methylaniline
• IUPAC Traditional name: 4-chloro-2-methoxy-N-methylaniline
• Synonyms: 4-Chloro-2-methoxy-N-methylaniline; 5-Chloro-2-(methylamino)anisole; 4-Chloro-2-methoxy-N-methylaniline 96%

Database IDs

• CAS Number: 35122-79-3
• MDL Number: MFCD00027506
• PubChem SID: 162040482
• PubChem CID: 26369940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.824643
• LogD (pH = 7.4): 1.8914748
• Log P: 1.8923974
• Molar Refractivity: 47.5198 cm^3
• Polarizability: 17.690733 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%