dimethylthiophene-2,5-dicarbonitrile

• ChemBase ID: 295926
• Molecular Formular: C8H6N2S
• Molecular Mass: 162.21164
• Monoisotopic Mass: 162.0251692
• SMILES: Cc1c(c(sc1C#N)C#N)C
• Canonical SMILES: N#Cc1sc(c(c1C)C)C#N
• InChI: InChI=1S/C8H6N2S/c1-5-6(2)8(4-10)11-7(5)3-9/h1-2H3
• InChIKey: KJJOQVQJRGSFGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethylthiophene-2,5-dicarbonitrile
• IUPAC Traditional name: dimethylthiophene-2,5-dicarbonitrile
• Synonyms: 2,5-Dicyano-3,4-dimethylthiophene; 3,4-Dimethylthiophene-2,5-dicarbonitrile; 3,4-二甲基噻吩-2,5-二羰基腈

Database IDs

• CAS Number: 155632-41-0
• MDL Number: MFCD00041438
• Beilstein Number: 6799021
• PubChem SID: 180681457
• PubChem CID: 2804608

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7576017
• LogD (pH = 7.4): 2.7576017
• Log P: 2.7576017
• Molar Refractivity: 44.2576 cm^3
• Polarizability: 16.206957 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-124°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%