O-[(3-methoxyphenyl)methyl]hydroxylamine hydrochloride

• ChemBase ID: 41285
• Molecular Formular: C8H12ClNO2
• Molecular Mass: 189.63938
• Monoisotopic Mass: 189.05565631
• SMILES: NOCc1cc(OC)ccc1.Cl
• Canonical SMILES: NOCc1cccc(c1)OC.Cl
• InChI: InChI=1S/C8H11NO2.ClH/c1-10-8-4-2-3-7(5-8)6-11-9;/h2-5H,6,9H2,1H3;1H
• InChIKey: DNGAZMVOQCQJIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-[(3-methoxyphenyl)methyl]hydroxylamine hydrochloride
• IUPAC Traditional name: O-[(3-methoxyphenyl)methyl]hydroxylamine hydrochloride
• Synonyms: 1-[(Aminooxy)methyl]-3-methoxybenzene hydrochloride

Database IDs

• CAS Number: 3839-39-2
• MDL Number: MFCD01114583
• PubChem SID: 162046048
• PubChem CID: 18525997

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1907033
• LogD (pH = 7.4): 1.2040927
• Log P: 1.2042662
• Molar Refractivity: 43.4068 cm^3
• Polarizability: 16.897543 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 130 °C; 127-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%