1-(2-aminoethoxy)-4-chlorobenzene

• ChemBase ID: 30148
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: c1(Cl)ccc(cc1)OCCN
• Canonical SMILES: NCCOc1ccc(cc1)Cl
• InChI: InChI=1S/C8H10ClNO/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,5-6,10H2
• InChIKey: KSHXAAXEJWSEND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-4-chlorobenzene
• IUPAC Traditional name: 1-(2-aminoethoxy)-4-chlorobenzene
• Synonyms: 2-(4-Chloro-phenoxy)-ethylamine; 2-(4-chlorophenoxy)ethanamine; 1-(2-aminoethoxy)-4-chlorobenzene; 2-(4-Chlorophenoxy)ethylamine

Database IDs

• CAS Number: 28769-06-4
• MDL Number: MFCD00052977
• PubChem SID: 160993455
• PubChem CID: 2794191

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3389624
• LogD (pH = 7.4): -0.23332426
• Log P: 1.6226354
• Molar Refractivity: 45.2758 cm^3
• Polarizability: 18.071033 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.115

Safety Information

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

Product Information

• Purity: 95%