2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile

• ChemBase ID: 271536
• Molecular Formular: C9H5FN2S
• Molecular Mass: 192.2128032
• Monoisotopic Mass: 192.01574739
• SMILES: n1c(sc2c1cc(cc2)F)CC#N
• Canonical SMILES: N#CCc1nc2c(s1)ccc(c2)F
• InChI: InChI=1S/C9H5FN2S/c10-6-1-2-8-7(5-6)12-9(13-8)3-4-11/h1-2,5H,3H2
• InChIKey: XENWBWWEEDAWOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile
• IUPAC Traditional name: 2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile
• Synonyms: 2-(5-fluoro-1,3-benzothiazol-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD17182075
• PubChem SID: 164327446
• PubChem CID: 45077250

CALCULATED PROPERTIES

• Acid pKa: 11.0183
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3294036
• LogD (pH = 7.4): 2.3293111
• Log P: 2.3294158
• Molar Refractivity: 47.1092 cm^3
• Polarizability: 18.819523 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 1.672

Product Information

• Purity: 95%