(E)-N-(thiophen-2-ylmethylidene)hydroxylamine

• ChemBase ID: 58329
• Molecular Formular: C5H5NOS
• Molecular Mass: 127.1643
• Monoisotopic Mass: 127.00918479
• SMILES: s1c(ccc1)/C=N/O
• Canonical SMILES: O/N=C/c1cccs1
• InChI: InChI=1S/C5H5NOS/c7-6-4-5-2-1-3-8-5/h1-4,7H/b6-4+
• InChIKey: GASLBPLHYRZLLT-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-(thiophen-2-ylmethylidene)hydroxylamine
• IUPAC Traditional name: (E)-N-(thiophen-2-ylmethylidene)hydroxylamine
• Synonyms: Thiophene-2-carboxaldoxime; Thiophene-2-carbaldehyde oxime; 噻酚-2-甲醛肟

Database IDs

• CAS Number: 29683-84-9
• EC Number: 249-778-5
• MDL Number: MFCD00022509
• Beilstein Number: 108676
• PubChem SID: 162063092
• PubChem CID: 6876527

CALCULATED PROPERTIES

• Acid pKa: 8.898411
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.607905
• LogD (pH = 7.4): 1.5945957
• Log P: 1.6081094
• Molar Refractivity: 33.3536 cm^3
• Polarizability: 12.269118 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-136°C

Safety Information

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

Product Information

• Purity: 98%; 98+%