4-chloro-1,3-thiazole-5-carbonitrile

• ChemBase ID: 248243
• Molecular Formular: C4HClN2S
• Molecular Mass: 144.58214
• Monoisotopic Mass: 143.95489672
• SMILES: c1(c(ncs1)Cl)C#N
• Canonical SMILES: Clc1ncsc1C#N
• InChI: InChI=1S/C4HClN2S/c5-4-3(1-6)8-2-7-4/h2H
• InChIKey: FNBXWKKRGNMGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,3-thiazole-5-carbonitrile
• IUPAC Traditional name: 4-chloro-1,3-thiazole-5-carbonitrile
• Synonyms: 4-chloro-1,3-thiazole-5-carbonitrile

Database IDs

• MDL Number: MFCD18822128
• PubChem SID: 164304153
• PubChem CID: 19935346

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4447961
• LogD (pH = 7.4): 1.4447961
• Log P: 1.4447961
• Molar Refractivity: 32.6382 cm^3
• Polarizability: 12.053669 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.686

Product Information

• Purity: 95%