2-bromo-1,3-benzothiazole

• ChemBase ID: 67666
• Molecular Formular: C7H4BrNS
• Molecular Mass: 214.08236
• Monoisotopic Mass: 212.92478213
• SMILES: s1c(nc2c1cccc2)Br
• Canonical SMILES: Brc1nc2c(s1)cccc2
• InChI: InChI=1S/C7H4BrNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
• InChIKey: DRLMMVPCYXFPEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-benzothiazole
• IUPAC Traditional name: 2-bromo-1,3-benzothiazole
• Synonyms: 2-Bromobenzothiazole; 2-Bromo-1,3-benzothiazole; 2-Bromobenzothiazole; 2-溴苯并噻唑

Database IDs

• CAS Number: 2516-40-7
• MDL Number: MFCD02681887
• PubChem SID: 162033401
• PubChem CID: 612040

CALCULATED PROPERTIES

• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1775365
• LogD (pH = 7.4): 3.1775389
• Log P: 3.1775389
• Molar Refractivity: 44.7535 cm^3
• Polarizability: 18.4799 Å^3

PROPERTIES

Physical Property

• Melting Point: 39-43 °C; 40 - 42°C; 40°C
• Flash Point: >110 °C; >230 °F
• Hydrophobicity(logP): 2.973

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C7H4BrNS

DETAILS

Sigma Aldrich - 678600

Packaging
1 g in glass bottle