6-bromo-2-chloro-1,3-benzothiazole

• ChemBase ID: 43723
• Molecular Formular: C7H3BrClNS
• Molecular Mass: 248.52742
• Monoisotopic Mass: 246.88580978
• SMILES: n1c(sc2c1ccc(c2)Br)Cl
• Canonical SMILES: Brc1ccc2c(c1)sc(n2)Cl
• InChI: InChI=1S/C7H3BrClNS/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H
• InChIKey: IJQSMNIZBBEBKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-chloro-1,3-benzothiazole
• IUPAC Traditional name: 6-bromo-2-chloro-1,3-benzothiazole
• Synonyms: 6-Bromo-2-chloro-1,3-benzothiazole; 6-Bromo-2-chloro-benzothiazole; 6-Bromo-2-chlorobenzothiazole; 6-Bromo-2-chlorobenzothiazole; 6-溴-2-氯苯并噻唑

Database IDs

• CAS Number: 80945-86-4
• MDL Number: MFCD04971822
• PubChem SID: 162048486; 24884908
• PubChem CID: 2049871

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7962368
• LogD (pH = 7.4): 3.7962387
• Log P: 3.7962387
• Molar Refractivity: 49.7774 cm^3
• Polarizability: 20.45995 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 96 °C; 93-96°C; 98-100°C; 99-103 °C; 99-103°C
• Partition Coefficient: 3.748

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H3BrClNS

DETAILS

Sigma Aldrich - 667366

Application
Starting material in a synthesis of benzothiazole dimers with high binding affinity to β-amyloid fibrils.1
Packaging
1, 5 g in glass bottle