2-(bromomethyl)-1,3-benzothiazole

• ChemBase ID: 80534
• Molecular Formular: C8H6BrNS
• Molecular Mass: 228.10894
• Monoisotopic Mass: 226.9404322
• SMILES: n1c(sc2c1cccc2)CBr
• Canonical SMILES: BrCc1nc2c(s1)cccc2
• InChI: InChI=1S/C8H6BrNS/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2
• InChIKey: WFLCAOGKZQTOIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(bromomethyl)-1,3-benzothiazole
• Synonyms: 2-(Bromomethyl)-1,3-benzothiazole; 2-(Bromomethyl)benzo[d]thiazole; 2-(Bromomethyl)benzothiazole; 2-(溴甲基)苯并噻唑

Database IDs

• CAS Number: 106086-78-6
• EC Number: None
• MDL Number: MFCD00461195
• PubChem SID: 162067654
• PubChem CID: 2776258

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.959313
• LogD (pH = 7.4): 2.9593747
• Log P: 2.9593756
• Molar Refractivity: 49.3061 cm^3
• Polarizability: 20.115248 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49°C; 47-49°C
• Hydrophobicity(logP): 2.862

Safety Information

• Storage Warning: Corrosive/Irritant/Lachrymatory/Light Sensitive/Keep Cold
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 98%; 98+%