3-ethyl-2-methyl-1,3-benzothiazol-3-ium iodide

• ChemBase ID: 149304
• Molecular Formular: C10H12INS
• Molecular Mass: 305.17845
• Monoisotopic Mass: 304.97351839
• SMILES: CC[n+]1c(sc2c1cccc2)C.[I-]
• Canonical SMILES: CC[n+]1c(C)sc2c1cccc2.[I-]
• InChI: InChI=1S/C10H12NS.HI/c1-3-11-8(2)12-10-7-5-4-6-9(10)11;/h4-7H,3H2,1-2H3;1H/q+1;/p-1
• InChIKey: HWFCSPDBFXYFKY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-methyl-1,3-benzothiazol-3-ium iodide
• IUPAC Traditional name: 3-ethyl-2-methyl-1,3-benzothiazol-3-ium iodide
• Synonyms: 3-Ethyl-2-methylbenzothiazolium iodide

Database IDs

• CAS Number: 3119-93-5
• EC Number: 221-494-6
• MDL Number: MFCD00044134
• Beilstein Number: 3598858
• PubChem SID: 162243472; 24863485
• PubChem CID: 2729630

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.7953366
• LogD (pH = 7.4): -1.7953366
• Log P: -1.7953366
• Molar Refractivity: 62.2764 cm^3
• Polarizability: 21.277122 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-197 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C10H12INS

DETAILS

Sigma Aldrich - 377007

Packaging
5 g in glass bottle