N-[(5-bromothiophen-2-yl)methylidene]hydroxylamine

• ChemBase ID: 295994
• Molecular Formular: C5H4BrNOS
• Molecular Mass: 206.06036
• Monoisotopic Mass: 204.91969675
• SMILES: c1cc(sc1/C=N/O)Br
• Canonical SMILES: O/N=C/c1ccc(s1)Br
• InChI: InChI=1S/C5H4BrNOS/c6-5-2-1-4(9-5)3-7-8/h1-3,8H
• InChIKey: URLSTLFAZRSULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-bromothiophen-2-yl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(5-bromothiophen-2-yl)methylidene]hydroxylamine
• Synonyms: 5-Bromothiophene-2-carboxaldehyde oxime; 5-Bromothiophene-2-carboxaldoxime; 5-溴硫代苯-2-甲醛肟

Database IDs

• CAS Number: 2160-63-6
• MDL Number: MFCD00126375
• PubChem SID: 180681525
• PubChem CID: 9578377

CALCULATED PROPERTIES

• Acid pKa: 7.7303524
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5403175
• LogD (pH = 7.4): 2.3771734
• Log P: 2.542858
• Molar Refractivity: 40.1363 cm^3
• Polarizability: 15.319252 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 97%