2-[6-chloro-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile

• ChemBase ID: 51033
• Molecular Formular: C10H4ClF3N2S
• Molecular Mass: 276.6653696
• Monoisotopic Mass: 275.97358148
• SMILES: c1(C(F)(F)F)cc2nc(sc2cc1Cl)CC#N
• Canonical SMILES: N#CCc1sc2c(n1)cc(c(c2)Cl)C(F)(F)F
• InChI: InChI=1S/C10H4ClF3N2S/c11-6-4-8-7(3-5(6)10(12,13)14)16-9(17-8)1-2-15/h3-4H,1H2
• InChIKey: YLGFBDFUSRCUQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-chloro-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile
• IUPAC Traditional name: 2-[6-chloro-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile
• Synonyms: 2-[6-Chloro-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile

Database IDs

• MDL Number: MFCD14584847
• PubChem SID: 162055796
• PubChem CID: 50853296

CALCULATED PROPERTIES

• Acid pKa: 11.006004
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6685994
• LogD (pH = 7.4): 3.6684995
• Log P: 3.668607
• Molar Refractivity: 57.6713 cm^3
• Polarizability: 22.291105 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112 °C; 110-112°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%