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

• ChemBase ID: 40220
• Molecular Formular: C8H12ClNO
• Molecular Mass: 173.63998
• Monoisotopic Mass: 173.06074169
• SMILES: c1c(ccc(c1)CON)C.Cl
• Canonical SMILES: NOCc1ccc(cc1)C.Cl
• InChI: InChI=1S/C8H11NO.ClH/c1-7-2-4-8(5-3-7)6-10-9;/h2-5H,6,9H2,1H3;1H
• InChIKey: NBWBUEQJIPSFEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-[(4-methylphenyl)methyl]hydroxylamine hydrochloride
• IUPAC Traditional name: O-[(4-methylphenyl)methyl]hydroxylamine hydrochloride
• Synonyms: 1-[(Aminooxy)methyl]-4-methylbenzene hydrochloride

Database IDs

• CAS Number: 38936-62-8
• MDL Number: MFCD01114570
• PubChem SID: 162044983
• PubChem CID: 217575

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8604207
• LogD (pH = 7.4): 1.8751676
• Log P: 1.8753588
• Molar Refractivity: 41.9848 cm^3
• Polarizability: 16.156487 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 230 °C; 220-230°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%