(E)-methoxy[1-(5-nitrothiophen-2-yl)ethylidene]amine

• ChemBase ID: 296077
• Molecular Formular: C7H8N2O3S
• Molecular Mass: 200.21502
• Monoisotopic Mass: 200.02556313
• SMILES: C/C(=N\OC)/c1ccc(s1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(s1)/C(=N/OC)/C
• InChI: InChI=1S/C7H8N2O3S/c1-5(8-12-2)6-3-4-7(13-6)9(10)11/h3-4H,1-2H3/b8-5+
• InChIKey: RBEVERZOQIGERD-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-methoxy[1-(5-nitrothiophen-2-yl)ethylidene]amine
• IUPAC Traditional name: (E)-methoxy[1-(5-nitrothiophen-2-yl)ethylidene]amine
• Synonyms: 2-Acetyl-5-nitrothiophene O-methyl oxime; 2-乙酰-5-硝基噻吩 邻甲基肟

Database IDs

• CAS Number: 114774-06-0
• MDL Number: MFCD09953455
• PubChem SID: 180681608
• PubChem CID: 11805723

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9371917
• LogD (pH = 7.4): 1.9371953
• Log P: 1.9371954
• Molar Refractivity: 47.1351 cm^3
• Polarizability: 17.967953 Å^3
• Polar Surface Area: 64.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 98%