1-(2-aminoethoxy)-3-chlorobenzene

• ChemBase ID: 15786
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: c1cc(cc(c1)OCCN)Cl
• Canonical SMILES: NCCOc1cccc(c1)Cl
• InChI: InChI=1S/C8H10ClNO/c9-7-2-1-3-8(6-7)11-5-4-10/h1-3,6H,4-5,10H2
• InChIKey: SKLZUIZCCAYHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-3-chlorobenzene
• IUPAC Traditional name: 1-(2-aminoethoxy)-3-chlorobenzene
• Synonyms: [2-(3-Chlorophenoxy)ethyl]amine; 2-(3-chlorophenoxy)ethanamine; 2-(3-Chlorophenoxy)ethylamine

Database IDs

• CAS Number: 6488-00-2
• MDL Number: MFCD00052976
• PubChem SID: 160979093
• PubChem CID: 14245331

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3389624
• LogD (pH = 7.4): -0.23332402
• Log P: 1.6226354
• Molar Refractivity: 45.2758 cm^3
• Polarizability: 18.080019 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false