[2-(3-chlorophenoxy)ethyl](methyl)amine

• ChemBase ID: 15787
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1cc(cc(c1)OCCNC)Cl
• Canonical SMILES: CNCCOc1cccc(c1)Cl
• InChI: InChI=1S/C9H12ClNO/c1-11-5-6-12-9-4-2-3-8(10)7-9/h2-4,7,11H,5-6H2,1H3
• InChIKey: ZLHBSKXCIBNODG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-chlorophenoxy)ethyl](methyl)amine
• IUPAC Traditional name: [2-(3-chlorophenoxy)ethyl](methyl)amine
• Synonyms: [2-(3-Chlorophenoxy)ethyl]methylamine; 2-(3-chlorophenoxy)-N-methylethanamine; N-[2-(3-chlorophenoxy)ethyl]-N-methylamine

Database IDs

• CAS Number: 102308-82-7
• MDL Number: MFCD06800435
• PubChem SID: 160979094
• PubChem CID: 7131766

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1170115
• LogD (pH = 7.4): -0.018287465
• Log P: 2.0552158
• Molar Refractivity: 50.0504 cm^3
• Polarizability: 19.9194 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.42

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%