(2-methoxyphenyl)methanamine hydrochloride

• ChemBase ID: 71021
• Molecular Formular: C8H12ClNO
• Molecular Mass: 173.63998
• Monoisotopic Mass: 173.06074169
• SMILES: C(N)c1c(cccc1)OC.Cl
• Canonical SMILES: COc1ccccc1CN.Cl
• InChI: InChI=1S/C8H11NO.ClH/c1-10-8-5-3-2-4-7(8)6-9;/h2-5H,6,9H2,1H3;1H
• InChIKey: NAICOUZGYKBUEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxyphenyl)methanamine hydrochloride
• IUPAC Traditional name: 2-methoxy-benzylamine hydrochloride
• Synonyms: (2-Methoxyphenyl)methanamine hydrochloride

Database IDs

• CAS Number: 42365-52-6
• MDL Number: MFCD22192496
• PubChem SID: 162036727
• PubChem CID: 12350674

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9545962
• LogD (pH = 7.4): -0.6185997
• Log P: 0.941343
• Molar Refractivity: 40.9946 cm^3
• Polarizability: 16.221045 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%