(4-chloro-2-ethoxyphenyl)methanamine hydrochloride

• ChemBase ID: 283931
• Molecular Formular: C9H13Cl2NO
• Molecular Mass: 222.11162
• Monoisotopic Mass: 221.0374194
• SMILES: c1(c(ccc(c1)Cl)CN)OCC.Cl
• Canonical SMILES: CCOc1cc(Cl)ccc1CN.Cl
• InChI: InChI=1S/C9H12ClNO.ClH/c1-2-12-9-5-8(10)4-3-7(9)6-11;/h3-5H,2,6,11H2,1H3;1H
• InChIKey: KRZMSIYUVSBXGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-2-ethoxyphenyl)methanamine hydrochloride
• IUPAC Traditional name: (4-chloro-2-ethoxyphenyl)methanamine hydrochloride
• Synonyms: (4-chloro-2-ethoxyphenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD20502024
• PubChem SID: 180669462
• PubChem CID: 54595799

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9764191
• LogD (pH = 7.4): 0.39947438
• Log P: 1.9021956
• Molar Refractivity: 50.548 cm^3
• Polarizability: 19.915028 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 2.395

Product Information

• Purity: 95%