(Z)-N-hydroxy-4-methoxybenzene-1-carbonimidoyl chloride

• ChemBase ID: 40031
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: C(=N\O)(/c1ccc(cc1)OC)\Cl
• Canonical SMILES: COc1ccc(cc1)/C(=N/O)/Cl
• InChI: InChI=1S/C8H8ClNO2/c1-12-7-4-2-6(3-5-7)8(9)10-11/h2-5,11H,1H3/b10-8-
• InChIKey: RWYJLUIRTJBSDS-NTMALXAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-hydroxy-4-methoxybenzene-1-carbonimidoyl chloride; N-hydroxy-4-methoxybenzene-1-carbonimidoyl chloride
• IUPAC Traditional name: (Z)-N-hydroxy-4-methoxybenzene-1-carbonimidoyl chloride; N-hydroxy-4-methoxybenzenecarbonimidoyl chloride
• Synonyms: N-Hydroxy-4-methoxybenzenecarboximidoyl chloride; N-Hydroxy-4-methoxybenzenecarboximidoyl chloride; 4-[Chloro(hydroxyimino)methyl]anisole; alpha-Chloro-4-methoxybenzaldoxime

Database IDs

• CAS Number: 38435-51-7
• MDL Number: MFCD01924588
• PubChem SID: 162044794
• PubChem CID: 9581584

CALCULATED PROPERTIES

• Acid pKa: 7.233335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0080473
• LogD (pH = 7.4): 1.6263292
• Log P: 2.015967
• Molar Refractivity: 47.4576 cm^3
• Polarizability: 17.972246 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-89°C; 87 - 89 °C; 87-89°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%