methyl 4-[(aminooxy)methyl]benzoate hydrochloride

• ChemBase ID: 42046
• Molecular Formular: C9H12ClNO3
• Molecular Mass: 217.64948
• Monoisotopic Mass: 217.05057093
• SMILES: C(=O)(c1ccc(cc1)CON)OC.Cl
• Canonical SMILES: NOCc1ccc(cc1)C(=O)OC.Cl
• InChI: InChI=1S/C9H11NO3.ClH/c1-12-9(11)8-4-2-7(3-5-8)6-13-10;/h2-5H,6,10H2,1H3;1H
• InChIKey: XQYXPIYIAPXLBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(aminooxy)methyl]benzoate hydrochloride
• IUPAC Traditional name: methyl 4-[(aminooxy)methyl]benzoate hydrochloride
• Synonyms: Methyl 4-[(aminooxy)methyl]benzenecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD01114498
• PubChem SID: 162046809
• PubChem CID: 18526030

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3529313
• LogD (pH = 7.4): 1.365255
• Log P: 1.3654144
• Molar Refractivity: 48.9689 cm^3
• Polarizability: 18.812086 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 240 °C; 230-240°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%