2-[3-(aminomethyl)phenoxy]acetonitrile hydrochloride

• ChemBase ID: 274444
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: N#CCOc1cc(CN)ccc1.Cl
• Canonical SMILES: N#CCOc1cccc(c1)CN.Cl
• InChI: InChI=1S/C9H10N2O.ClH/c10-4-5-12-9-3-1-2-8(6-9)7-11;/h1-3,6H,5,7,11H2;1H
• InChIKey: JWNFWHHDXWHZJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(aminomethyl)phenoxy]acetonitrile hydrochloride
• IUPAC Traditional name: 2-[3-(aminomethyl)phenoxy]acetonitrile hydrochloride
• Synonyms: 2-[3-(aminomethyl)phenoxy]acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD18838814
• PubChem SID: 164330354
• PubChem CID: 54593168

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.502439
• LogD (pH = 7.4): -1.5029409
• Log P: 0.47727516
• Molar Refractivity: 46.0585 cm^3
• Polarizability: 17.890621 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): -0.0020

Product Information

• Purity: 95%