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

• ChemBase ID: 137609
• Molecular Formular: C11H14INS
• Molecular Mass: 319.20503
• Monoisotopic Mass: 318.98916845
• SMILES: CCC[n+]1c(sc2c1cccc2)C.[I-]
• Canonical SMILES: CCC[n+]1c(C)sc2c1cccc2.[I-]
• InChI: InChI=1S/C11H14NS.HI/c1-3-8-12-9(2)13-11-7-5-4-6-10(11)12;/h4-7H,3,8H2,1-2H3;1H/q+1;/p-1
• InChIKey: UGRAXKCTCJHEGH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide
• IUPAC Traditional name: 2-methyl-3-propyl-1,3-benzothiazol-3-ium iodide
• Synonyms: 2-Methyl-3-propylbenzothiazolium iodide

Database IDs

• CAS Number: 60126-29-6
• MDL Number: MFCD00031774
• PubChem SID: 162231871; 24862360
• PubChem CID: 13266788

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.2728143
• LogD (pH = 7.4): -1.2728143
• Log P: -1.2728143
• Molar Refractivity: 66.8004 cm^3
• Polarizability: 23.123844 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-176 °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

• Purity: 97%
• Empirical Formula (Hill Notation): C11H14INS

DETAILS

Sigma Aldrich - 363294

Application
Precursor in synthesis of carbocyanine dyes