3-methyl-2,3-dihydro-1,3-benzothiazole-2-selone

• ChemBase ID: 136894
• Molecular Formular: C8H8NSSe
• Molecular Mass: 229.18082
• Monoisotopic Mass: 229.95426626
• SMILES: Cn1c2ccccc2sc1=[SeH]
• Canonical SMILES: Cn1c(=[SeH])sc2c1cccc2
• InChI: InChI=1S/C8H7NSSe/c1-9-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3
• InChIKey: VBKDUIRAXCKPOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2,3-dihydro-1,3-benzothiazole-2-selone
• IUPAC Traditional name: 3-methyl-1,3-benzothiazole-2-selone
• Synonyms: 3-Methylbenzothiazole-2-selone; 2-硒代-3-甲基苯并噻唑

Database IDs

• CAS Number: 2786-43-8
• EC Number: 220-506-7
• MDL Number: MFCD00005815
• PubChem SID: 162231161
• PubChem CID: 76030

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.959199
• LogD (pH = 7.4): 2.9592
• Log P: 2.9592
• Molar Refractivity: 58.6143 cm^3
• Polarizability: 17.576271 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3283
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/25-33-50/53
• Safety Statements: 20/21-28-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H331-H373-H410
• GHS Precautionary statements: P261-P273-P301 + P310-P311-P501
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 3283 6.1/PG 2

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H7NSSe