6-bromo-1,3-benzothiazole

• ChemBase ID: 66777
• Molecular Formular: C7H4BrNS
• Molecular Mass: 214.08236
• Monoisotopic Mass: 212.92478213
• SMILES: s1cnc2c1cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)scn2
• InChI: InChI=1S/C7H4BrNS/c8-5-1-2-6-7(3-5)10-4-9-6/h1-4H
• InChIKey: YJOUISWKEOXIMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,3-benzothiazole
• IUPAC Traditional name: 6-bromo-1,3-benzothiazole
• Synonyms: 6-bromo-1,3-benzothiazole; 6-Bromobenzothiazole; 6-Bromobenzothiazole; 6-溴苯并噻唑

Database IDs

• CAS Number: 53218-26-1
• MDL Number: MFCD04115372
• PubChem SID: 162032513
• PubChem CID: 2795171

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8820817
• LogD (pH = 7.4): 2.8822227
• Log P: 2.8822243
• Molar Refractivity: 44.7515 cm^3
• Polarizability: 18.385138 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-54°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%