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

• ChemBase ID: 113807
• Molecular Formular: C7H3ClFNS
• Molecular Mass: 187.6218232
• Monoisotopic Mass: 186.965876
• SMILES: n1c(sc2c1ccc(c2)F)Cl
• Canonical SMILES: Fc1ccc2c(c1)sc(n2)Cl
• InChI: InChI=1S/C7H3ClFNS/c8-7-10-5-2-1-4(9)3-6(5)11-7/h1-3H
• InChIKey: ISIIQFDYFMPPOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-fluoro-1,3-benzothiazole
• IUPAC Traditional name: 2-chloro-6-fluoro-1,3-benzothiazole
• Synonyms: 2-Chloro-6-fluorobenzo[d]thiazole; 2-Chloro-6-fluoro-benzothiazole; 2-Chloro-6-fluorobenzothiazole; 2-氯-6-氟苯并噻唑

Database IDs

• CAS Number: 399-74-6
• MDL Number: MFCD04448822
• PubChem SID: 162100133
• PubChem CID: 2049870

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1701856
• LogD (pH = 7.4): 3.170188
• Log P: 3.170188
• Molar Refractivity: 42.371 cm^3
• Polarizability: 17.31337 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-93°C
• Partition Coefficient: 3.103

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 98%