N-[(2-bromophenyl)methylidene]hydroxylamine

• ChemBase ID: 87581
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: N(=C\c1c(cccc1)Br)/O
• Canonical SMILES: O/N=C/c1ccccc1Br
• InChI: InChI=1S/C7H6BrNO/c8-7-4-2-1-3-6(7)5-9-10/h1-5,10H
• InChIKey: PSIRFUPZHPEKAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-bromophenyl)methylidene]hydroxylamine; (E)-N-[(2-bromophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(2-bromophenyl)methylidene]hydroxylamine; (E)-N-[(2-bromophenyl)methylidene]hydroxylamine
• Synonyms: 2-Bromobenzaldoxime 96%; 2-Bromobenzaldehyde oxime; 2-Bromobenzaldoxime; 2-溴苯甲醛肟

Database IDs

• CAS Number: 34158-72-0
• EC Number: 000-000-0
• MDL Number: MFCD00082734; MFCD09260492
• Beilstein Number: 471599
• PubChem SID: 162074621
• PubChem CID: 6876022

CALCULATED PROPERTIES

• Acid pKa: 7.9104815
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4622576
• LogD (pH = 7.4): 2.3477075
• Log P: 2.4639807
• Molar Refractivity: 44.0865 cm^3
• Polarizability: 16.421638 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104°C; 102-104°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%