(E)-N-(thiophen-3-ylmethylidene)hydroxylamine

• ChemBase ID: 58328
• Molecular Formular: C5H5NOS
• Molecular Mass: 127.1643
• Monoisotopic Mass: 127.00918479
• SMILES: s1cc(cc1)/C=N/O
• Canonical SMILES: O/N=C/c1cscc1
• InChI: InChI=1S/C5H5NOS/c7-6-3-5-1-2-8-4-5/h1-4,7H/b6-3+
• InChIKey: CPCZUXSHORSJIZ-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-(thiophen-3-ylmethylidene)hydroxylamine; N-(thiophen-3-ylmethylidene)hydroxylamine
• IUPAC Traditional name: (E)-N-(thiophen-3-ylmethylidene)hydroxylamine; N-(thiophen-3-ylmethylidene)hydroxylamine
• Synonyms: Thiophene-3-carbaldehyde oxime; Thiophene-3-carboxaldehyde oxime; Thiophene-3-aldoxime; Thiophene-3-carboxaldoxime; 噻酚-3-甲醛肟

Database IDs

• CAS Number: 42466-50-2
• MDL Number: MFCD00151853
• Beilstein Number: 108818
• PubChem SID: 162063091
• PubChem CID: 9582358

CALCULATED PROPERTIES

• Acid pKa: 9.928487
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4754871
• LogD (pH = 7.4): 1.4743882
• Log P: 1.4756699
• Molar Refractivity: 33.5695 cm^3
• Polarizability: 12.265601 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-122°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 98%