2-[(2-chlorophenyl)methoxy]ethan-1-amine

• ChemBase ID: 18717
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1(c(Cl)cccc1)COCCN
• Canonical SMILES: NCCOCc1ccccc1Cl
• InChI: InChI=1S/C9H12ClNO/c10-9-4-2-1-3-8(9)7-12-6-5-11/h1-4H,5-7,11H2
• InChIKey: IRWUCQHJHZCQST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chlorophenyl)methoxy]ethan-1-amine
• IUPAC Traditional name: 2-[(2-chlorophenyl)methoxy]ethanamine
• Synonyms: 2-[(2-chlorophenyl)methoxy]ethan-1-amine; 2-[(2-chlorobenzyl)oxy]ethanamine; 2-(2-Chloro-benzyloxy)-ethylamine

Database IDs

• CAS Number: 6594-66-7
• MDL Number: MFCD04225849
• PubChem SID: 160982024
• PubChem CID: 2292822

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.326972
• LogD (pH = 7.4): -0.35093188
• Log P: 1.6560835
• Molar Refractivity: 50.3797 cm^3
• Polarizability: 19.931892 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 66°C
• Hydrophobicity(logP): 1.919

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%