2-(ethylsulfanyl)-1,3-benzothiazole

• ChemBase ID: 150244
• Molecular Formular: C9H9NS2
• Molecular Mass: 195.30446
• Monoisotopic Mass: 195.01764129
• SMILES: CCSc1nc2ccccc2s1
• Canonical SMILES: CCSc1nc2c(s1)cccc2
• InChI: InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3
• InChIKey: HKIQFQKRAQSUJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(ethylsulfanyl)-1,3-benzothiazole
• Synonyms: 2-(Ethylthio)benzothiazole

Database IDs

• CAS Number: 2757-92-8
• EC Number: 220-418-9
• MDL Number: MFCD00192166
• PubChem SID: 162244405; 24864303
• PubChem CID: 75993

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.678952
• LogD (pH = 7.4): 3.6789687
• Log P: 3.678969
• Molar Refractivity: 54.1587 cm^3
• Polarizability: 22.396812 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 178 °C/18 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.226 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.658(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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H9NS2

DETAILS

Sigma Aldrich - 389900

Packaging
5 g in glass bottle