O-[(4-methoxyphenyl)methyl]hydroxylamine hydrochloride

• ChemBase ID: 41282
• Molecular Formular: C8H12ClNO2
• Molecular Mass: 189.63938
• Monoisotopic Mass: 189.05565631
• SMILES: NOCc1ccc(cc1)OC.Cl
• Canonical SMILES: NOCc1ccc(cc1)OC.Cl
• InChI: InChI=1S/C8H11NO2.ClH/c1-10-8-4-2-7(3-5-8)6-11-9;/h2-5H,6,9H2,1H3;1H
• InChIKey: DHEZQYZJFCIQQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-[(4-methoxyphenyl)methyl]hydroxylamine hydrochloride
• IUPAC Traditional name: O-[(4-methoxyphenyl)methyl]hydroxylamine hydrochloride
• Synonyms: 1-[(Aminooxy)methyl]-4-methoxybenzene hydrochloride; O-(4-Methoxybenzyl)hydroxylaMine hydrochloride

Database IDs

• CAS Number: 876-33-5
• MDL Number: MFCD01114582
• PubChem SID: 162046045
• PubChem CID: 120425

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.189122
• LogD (pH = 7.4): 1.2040722
• Log P: 1.2042662
• Molar Refractivity: 43.4068 cm^3
• Polarizability: 16.897501 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211 °C; 209-211°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%