5-chloro-2-methoxy-N-methylaniline hydrochloride

• ChemBase ID: 274825
• Molecular Formular: C8H11Cl2NO
• Molecular Mass: 208.08504
• Monoisotopic Mass: 207.02176934
• SMILES: c1(cc(ccc1OC)Cl)NC.Cl
• Canonical SMILES: CNc1cc(Cl)ccc1OC.Cl
• InChI: InChI=1S/C8H10ClNO.ClH/c1-10-7-5-6(9)3-4-8(7)11-2;/h3-5,10H,1-2H3;1H
• InChIKey: AWAJEMZBRIDLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methoxy-N-methylaniline hydrochloride
• IUPAC Traditional name: 5-chloro-2-methoxy-N-methylaniline hydrochloride
• Synonyms: 5-chloro-2-methoxy-N-methylaniline hydrochloride

Database IDs

• MDL Number: MFCD18838992
• PubChem SID: 164330735
• PubChem CID: 54593389

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.853039
• LogD (pH = 7.4): 1.8918788
• Log P: 1.8923974
• Molar Refractivity: 47.5198 cm^3
• Polarizability: 17.694052 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.682

Product Information

• Purity: 95%