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

• ChemBase ID: 254585
• Molecular Formular: C9H5ClN2S
• Molecular Mass: 208.6674
• Monoisotopic Mass: 207.98619685
• SMILES: n1c(sc2c1cc(cc2)Cl)CC#N
• Canonical SMILES: N#CCc1nc2c(s1)ccc(c2)Cl
• InChI: InChI=1S/C9H5ClN2S/c10-6-1-2-8-7(5-6)12-9(13-8)3-4-11/h1-2,5H,3H2
• InChIKey: GCOTWHHKZPEEEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08271857
• PubChem SID: 164310495
• PubChem CID: 7131972

CALCULATED PROPERTIES

• Acid pKa: 11.004392
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7907507
• LogD (pH = 7.4): 2.7906506
• Log P: 2.7907584
• Molar Refractivity: 51.6976 cm^3
• Polarizability: 21.019848 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 2.242

Product Information

• Purity: 95%