2,5-dichloro-3,4-dinitrothiophene

• ChemBase ID: 81138
• Molecular Formular: C4Cl2N2O4S
• Molecular Mass: 243.0248
• Monoisotopic Mass: 241.89558285
• SMILES: s1c(c(c(c1Cl)[N+](=O)[O-])[N+](=O)[O-])Cl
• Canonical SMILES: Clc1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Cl
• InChI: InChI=1S/C4Cl2N2O4S/c5-3-1(7(9)10)2(8(11)12)4(6)13-3
• InChIKey: UNRSLHGBQKYYSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-3,4-dinitrothiophene
• IUPAC Traditional name: 2,5-dichloro-3,4-dinitrothiophene
• Synonyms: 2,5-Dichloro-3,4-dinitrothiophene; 2,5-dichloro-3,4-dinitrothiophene; 2,5-二氯-3,4-二硝基噻吩

Database IDs

• CAS Number: 51584-21-5
• MDL Number: MFCD00052395
• PubChem SID: 162068257
• PubChem CID: 350828

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1737375
• LogD (pH = 7.4): 3.1737375
• Log P: 3.1737375
• Molar Refractivity: 43.7342 cm^3
• Polarizability: 17.325262 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-89°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97+%