[2-(2-chlorophenoxy)ethyl](methyl)amine

• ChemBase ID: 251377
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1(c(OCCNC)cccc1)Cl
• Canonical SMILES: CNCCOc1ccccc1Cl
• InChI: InChI=1S/C9H12ClNO/c1-11-6-7-12-9-5-3-2-4-8(9)10/h2-5,11H,6-7H2,1H3
• InChIKey: GYRWDMBVYFSMTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-chlorophenoxy)ethyl](methyl)amine
• IUPAC Traditional name: [2-(2-chlorophenoxy)ethyl](methyl)amine
• Synonyms: N-[2-(2-chlorophenoxy)ethyl]-N-methylamine

Database IDs

• CAS Number: 70289-29-1
• MDL Number: MFCD00018247
• PubChem SID: 164307287
• PubChem CID: 144410

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1123497
• LogD (pH = 7.4): 0.009957366
• Log P: 2.0552158
• Molar Refractivity: 50.0504 cm^3
• Polarizability: 19.93697 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 - 286°C
• Hydrophobicity(logP): 2.19

Product Information

• Purity: 95%