2-iodo-5-methylthiophene

• ChemBase ID: 8667
• Molecular Formular: C5H5IS
• Molecular Mass: 224.06267
• Monoisotopic Mass: 223.91566916
• SMILES: c1cc(sc1I)C
• Canonical SMILES: Cc1ccc(s1)I
• InChI: InChI=1S/C5H5IS/c1-4-2-3-5(6)7-4/h2-3H,1H3
• InChIKey: NAZNQEXKAPLVKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-5-methylthiophene
• IUPAC Traditional name: 2-iodo-5-methylthiophene
• Synonyms: 2-Iodo-5-methylthiophene; 2-Iodo-5-methylthiophene; 2-碘-5-甲基噻吩

Database IDs

• CAS Number: 16494-36-3
• MDL Number: MFCD00022492
• PubChem SID: 160971974; 24869708
• PubChem CID: 140096

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.494489
• LogD (pH = 7.4): 3.494489
• Log P: 3.494489
• Molar Refractivity: 40.7425 cm^3
• Polarizability: 16.076603 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 81-83 °C/10 mmHg(lit.); 81-83°C/10mm
• Flash Point: 192.2 °F; 89 °C; 89°C
• Density: 1.84; 1.852; 1.852 g/mL at 25 °C(lit.)
• Refractive Index: 1.6260; n20/D 1.626(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C5H5IS

DETAILS

Sigma Aldrich - 460532

Packaging
5 g in glass bottle