3-ethyl-2-(2-hydroxyprop-1-en-1-yl)-1,3-benzothiazol-3-ium chloride

• ChemBase ID: 137720
• Molecular Formular: C12H14ClNOS
• Molecular Mass: 255.76366
• Monoisotopic Mass: 255.04846275
• SMILES: CC[n+]1c2ccccc2sc1/C=C(\C)/O.[Cl-]
• Canonical SMILES: CC[n+]1c(/C=C(/O)\C)sc2c1cccc2.[Cl-]
• InChI: InChI=1S/C12H13NOS.ClH/c1-3-13-10-6-4-5-7-11(10)15-12(13)8-9(2)14;/h4-8H,3H2,1-2H3;1H
• InChIKey: QAVZCDSARHLMCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-(2-hydroxyprop-1-en-1-yl)-1,3-benzothiazol-3-ium chloride
• IUPAC Traditional name: 3-ethyl-2-(2-hydroxyprop-1-en-1-yl)-1,3-benzothiazol-3-ium chloride
• Synonyms: 3-Ethyl-2-(2-hydroxy-1-propenyl)benzothiazolium chloride; 3-乙基-2-(2-羟基-1-丙烯基)氯化苯并噻唑

Database IDs

• CAS Number: 157584-19-5
• MDL Number: MFCD00011762
• PubChem SID: 162231981; 24857670
• PubChem CID: 23192492

CALCULATED PROPERTIES

• Acid pKa: 7.644989
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4756861
• LogD (pH = 7.4): -1.5443965
• Log P: -1.4744167
• Molar Refractivity: 74.7209 cm^3
• Polarizability: 25.481333 Å^3
• Polar Surface Area: 24.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 °C (dec.)(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: 98%
• Empirical Formula (Hill Notation): C12H14ClNOS