2-chloro-4-fluoro-1,3-benzothiazole

• ChemBase ID: 66701
• Molecular Formular: C7H3ClFNS
• Molecular Mass: 187.6218232
• Monoisotopic Mass: 186.965876
• SMILES: s1c(nc2c1cccc2F)Cl
• Canonical SMILES: Clc1sc2c(n1)c(F)ccc2
• InChI: InChI=1S/C7H3ClFNS/c8-7-10-6-4(9)2-1-3-5(6)11-7/h1-3H
• InChIKey: VCSYBEOXGIHVTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-4-fluoro-1,3-benzothiazole
• Synonyms: 2-Chloro-4-fluorobenzothiazole; 2-Chloro-4-fluoro-1,3-benzothiazole

Database IDs

• CAS Number: 182344-56-5
• MDL Number: MFCD04448820
• PubChem SID: 162032438
• PubChem CID: 2049864

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.170188
• LogD (pH = 7.4): 3.170188
• Log P: 3.170188
• Molar Refractivity: 42.371 cm^3
• Polarizability: 17.316984 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.064

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%