1-[(1-aminopropan-2-yl)oxy]-3-chlorobenzene hydrochloride

• ChemBase ID: 283252
• Molecular Formular: C9H13Cl2NO
• Molecular Mass: 222.11162
• Monoisotopic Mass: 221.0374194
• SMILES: c1c(OC(CN)C)cccc1Cl.Cl
• Canonical SMILES: NCC(Oc1cccc(c1)Cl)C.Cl
• InChI: InChI=1S/C9H12ClNO.ClH/c1-7(6-11)12-9-4-2-3-8(10)5-9;/h2-5,7H,6,11H2,1H3;1H
• InChIKey: VHIJKCFWOLCCFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-aminopropan-2-yl)oxy]-3-chlorobenzene hydrochloride
• IUPAC Traditional name: 1-[(1-aminopropan-2-yl)oxy]-3-chlorobenzene hydrochloride
• Synonyms: 1-[(1-aminopropan-2-yl)oxy]-3-chlorobenzene hydrochloride

Database IDs

• MDL Number: MFCD20441772
• PubChem SID: 180668783
• PubChem CID: 54595692

CALCULATED PROPERTIES

• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.92894137
• LogD (pH = 7.4): 0.14180677
• Log P: 2.0392106
• Molar Refractivity: 49.6946 cm^3
• Polarizability: 19.919252 Å^3

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.424

Product Information

• Purity: 95%