6-iodo-2-methyl-1,3-benzothiazole

• ChemBase ID: 92200
• Molecular Formular: C8H6INS
• Molecular Mass: 275.10941
• Monoisotopic Mass: 274.9265682
• SMILES: n1c(sc2c1ccc(c2)I)C
• Canonical SMILES: Ic1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C8H6INS/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H3
• InChIKey: YVXGKAZJAUWMPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-2-methyl-1,3-benzothiazole
• IUPAC Traditional name: 6-iodo-2-methyl-1,3-benzothiazole
• Synonyms: 6-iodo-2-methyl-1,3-benzothiazole; 6-Iodo-2-methyl-1,3-benzothiazole 90%

Database IDs

• CAS Number: 68867-20-9
• MDL Number: MFCD00464068
• PubChem SID: 162078898
• PubChem CID: 807592

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1644087
• LogD (pH = 7.4): 3.1654675
• Log P: 3.165481
• Molar Refractivity: 54.9319 cm^3
• Polarizability: 22.46384 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-137.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 90%