3-iodothiophene

• ChemBase ID: 70587
• Molecular Formular: C4H3IS
• Molecular Mass: 210.03609
• Monoisotopic Mass: 209.9000191
• SMILES: c1c(ccs1)I
• Canonical SMILES: Ic1cscc1
• InChI: InChI=1S/C4H3IS/c5-4-1-2-6-3-4/h1-3H
• InChIKey: WGKRMQIQXMJVFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodothiophene
• IUPAC Traditional name: 3-iodothiophene
• Synonyms: 3-Iodothiophene; 3-Iodothiophene; Thien-3-yl iodide; 3-Thienyl iodide; 3-碘噻吩

Database IDs

• CAS Number: 10486-61-0
• EC Number: 234-009-8
• MDL Number: MFCD00037901
• Beilstein Number: 105451
• PubChem SID: 162036302; 24852862
• PubChem CID: 66332

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6826322
• LogD (pH = 7.4): 2.6826322
• Log P: 2.6826322
• Molar Refractivity: 36.5263 cm^3
• Polarizability: 14.320378 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -13°C
• Boiling Point: 75 °C/14 mmHg(lit.); 75°C/14mm; 77°C/11mm
• Flash Point: 172.4 °F; 78 °C; 78°C; 78°C(172°F)
• Density: 2.060; 2.066; 2.066 g/mL at 25 °C(lit.)
• Refractive Index: 1.6560; n20/D 1.657(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Light Sensitive; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97%; 95+%; 96%; 96%, stab. with copper; 97%
• Contains: copper as stabilizer
• Empirical Formula (Hill Notation): C4H3IS

DETAILS

Sigma Aldrich - 215023

Packaging
1 g in glass bottle