2-(1,3-benzothiazol-2-yl)-2,2-dichloroacetonitrile

• ChemBase ID: 252884
• Molecular Formular: C9H4Cl2N2S
• Molecular Mass: 243.11246
• Monoisotopic Mass: 241.9472245
• SMILES: c1(nc2c(s1)cccc2)C(C#N)(Cl)Cl
• Canonical SMILES: N#CC(c1nc2c(s1)cccc2)(Cl)Cl
• InChI: InChI=1S/C9H4Cl2N2S/c10-9(11,5-12)8-13-6-3-1-2-4-7(6)14-8/h1-4H
• InChIKey: JOUFEXYUGSESJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691208
• PubChem SID: 164308794
• PubChem CID: 16227486

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.821575
• LogD (pH = 7.4): 3.8215766
• Log P: 3.8215766
• Molar Refractivity: 56.8486 cm^3
• Polarizability: 22.86087 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 3.228

Product Information

• Purity: 95%