4-chloro-2-(methoxymethyl)-N-methylaniline

• ChemBase ID: 75563
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: Clc1cc(c(cc1)NC)COC
• Canonical SMILES: COCc1cc(Cl)ccc1NC
• InChI: InChI=1S/C9H12ClNO/c1-11-9-4-3-8(10)5-7(9)6-12-2/h3-5,11H,6H2,1-2H3
• InChIKey: OBIHRJJQQUFOLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(methoxymethyl)-N-methylaniline
• IUPAC Traditional name: 4-chloro-2-(methoxymethyl)-N-methylaniline
• Synonyms: 4-Chloro-2-(methoxymethyl)-N-methylaniline 96%; 4-Chloro-2-(methoxymethyl)-N-methylaniline

Database IDs

• CAS Number: 941294-12-8
• MDL Number: MFCD09475903
• PubChem SID: 162040481
• PubChem CID: 26369938

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9225535
• LogD (pH = 7.4): 1.9258038
• Log P: 1.9258454
• Molar Refractivity: 52.6237 cm^3
• Polarizability: 19.533747 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%