5-nitrothiophene-3-carbonitrile

• ChemBase ID: 81388
• Molecular Formular: C5H2N2O2S
• Molecular Mass: 154.14658
• Monoisotopic Mass: 153.98369831
• SMILES: [N+](=O)(c1cc(cs1)C#N)[O-]
• Canonical SMILES: N#Cc1csc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C5H2N2O2S/c6-2-4-1-5(7(8)9)10-3-4/h1,3H
• InChIKey: NACMZLGGHMPMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitrothiophene-3-carbonitrile
• IUPAC Traditional name: 5-nitrothiophene-3-carbonitrile
• Synonyms: 2-Nitrothiophene-4-carbonitrile; 5-nitrothiophene-3-carbonitrile; 5-Nitrothiophene-3-carbonitrile; 4-Cyano-2-nitrothiophene; 2-Nitrothiophene-4-carbonitrile; 2-硝基噻吩-4-腈

Database IDs

• CAS Number: 42137-23-5
• MDL Number: MFCD00052580
• Beilstein Number: 123937
• PubChem SID: 162068507
• PubChem CID: 142579

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7157642
• LogD (pH = 7.4): 1.7157642
• Log P: 1.7157642
• Molar Refractivity: 34.3658 cm^3
• Polarizability: 12.888088 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123°C

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%