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

• ChemBase ID: 67254
• Molecular Formular: C7H3BrFNS
• Molecular Mass: 232.0728232
• Monoisotopic Mass: 230.91536032
• SMILES: s1c(nc2c1cc(cc2)F)Br
• Canonical SMILES: Fc1ccc2c(c1)sc(n2)Br
• InChI: InChI=1S/C7H3BrFNS/c8-7-10-5-2-1-4(9)3-6(5)11-7/h1-3H
• InChIKey: GIANOUBNTGQAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-fluoro-1,3-benzothiazole
• IUPAC Traditional name: 2-bromo-6-fluoro-1,3-benzothiazole
• Synonyms: 2-Bromo-6-fluorobenzothiazole; 2-Chloro-6-fluorobenzothiazole; 2-bromo-6-fluoro-1,3-benzothiazole; 2-氯-6-氟苯并噻唑

Database IDs

• CAS Number: 152937-04-7; 399-74-6
• MDL Number: MFCD07783786
• PubChem SID: 162032990; 24884907
• PubChem CID: 11492351

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.320238
• LogD (pH = 7.4): 3.3202407
• Log P: 3.3202407
• Molar Refractivity: 44.9699 cm^3
• Polarizability: 18.298937 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-95 °C
• Hydrophobicity(logP): 3.145

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H3ClFNS

DETAILS

Sigma Aldrich - 667358

Packaging
1, 5 g in glass bottle