N-[(3-bromophenyl)methylidene]hydroxylamine

• ChemBase ID: 136918
• Molecular Formular: C7H6BrNO
• Molecular Mass: 200.03264
• Monoisotopic Mass: 198.96327582
• SMILES: c1cc(cc(c1)Br)/C=N/O
• Canonical SMILES: O/N=C/c1cccc(c1)Br
• InChI: InChI=1S/C7H6BrNO/c8-7-3-1-2-6(4-7)5-9-10/h1-5,10H
• InChIKey: DBGBMIPNNIZQNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-bromophenyl)methylidene]hydroxylamine; (E)-N-[(3-bromophenyl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(3-bromophenyl)methylidene]hydroxylamine; (E)-N-[(3-bromophenyl)methylidene]hydroxylamine
• Synonyms: 3-Bromobenzaldehyde oxime; 3-Bromobenzaldehyde oxime; 3-Bromobenzaldoxime; 3-BROMOBENZALDOXIME; 3-溴苯甲醛肟

Database IDs

• CAS Number: 32605-62-2; 51873-95-1
• MDL Number: MFCD00143098
• Beilstein Number: 2040559
• PubChem SID: 24877910; 162231185
• PubChem CID: 5375574

CALCULATED PROPERTIES

• Acid pKa: 8.262133
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.463175
• LogD (pH = 7.4): 2.4083316
• Log P: 2.4639807
• Molar Refractivity: 44.0865 cm^3
• Polarizability: 16.419237 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-74°C; 73-76 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H4CH=NOH