O-[(2-bromophenyl)methyl]hydroxylamine hydrochloride

• ChemBase ID: 40436
• Molecular Formular: C7H9BrClNO
• Molecular Mass: 238.50946
• Monoisotopic Mass: 236.95560359
• SMILES: c1(c(Br)cccc1)CON.Cl
• Canonical SMILES: NOCc1ccccc1Br.Cl
• InChI: InChI=1S/C7H8BrNO.ClH/c8-7-4-2-1-3-6(7)5-10-9;/h1-4H,5,9H2;1H
• InChIKey: VSJRPFMUCUWQIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: O-[(2-bromophenyl)methyl]hydroxylamine hydrochloride
• IUPAC Traditional name: O-[(2-bromophenyl)methyl]hydroxylamine hydrochloride
• Synonyms: 1-[(Aminooxy)methyl]-2-bromobenzene hydrochloride

Database IDs

• CAS Number: 51572-91-9
• MDL Number: MFCD01114573
• PubChem SID: 162045199
• PubChem CID: 18525978

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1182563
• LogD (pH = 7.4): 2.1305313
• Log P: 2.13069
• Molar Refractivity: 44.5664 cm^3
• Polarizability: 17.186699 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146 °C; 144-146°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%