2,5-diiodothiophene

• ChemBase ID: 84462
• Molecular Formular: C4H2I2S
• Molecular Mass: 335.93262
• Monoisotopic Mass: 335.79666706
• SMILES: s1c(ccc1I)I
• Canonical SMILES: Ic1ccc(s1)I
• InChI: InChI=1S/C4H2I2S/c5-3-1-2-4(6)7-3/h1-2H
• InChIKey: PNYWRAHWEIOAGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diiodothiophene
• IUPAC Traditional name: 2,5-diiodothiophene
• Synonyms: 2,5-Diiodothiophene 98%; 2,5-Diiodothiophene; 2,5-Diiodothiophene; 2,5-二碘噻吩

Database IDs

• CAS Number: 625-88-7
• EC Number: 210-915-9
• MDL Number: MFCD00014525
• Beilstein Number: 109915
• PubChem SID: 162071578; 24859977
• PubChem CID: 69368

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9435687
• LogD (pH = 7.4): 3.9435687
• Log P: 3.9435687
• Molar Refractivity: 48.2086 cm^3
• Polarizability: 19.994171 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-41 °C(lit.); 39-43°C; 41-42°C
• Boiling Point: 139-140 °C(lit.); 139-140°C; 139-140°C/15mm
• Flash Point: 204.8 °F; 96 °C; 96°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Stench/Keep Cold; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C4H2I2S

DETAILS

Sigma Aldrich - 331570

Packaging
1, 5 g in glass bottle