2-chloro-4-isothiocyanatobenzonitrile

• ChemBase ID: 268109
• Molecular Formular: C8H3ClN2S
• Molecular Mass: 194.64082
• Monoisotopic Mass: 193.97054679
• SMILES: C(=Nc1cc(c(C#N)cc1)Cl)=S
• Canonical SMILES: S=C=Nc1ccc(c(c1)Cl)C#N
• InChI: InChI=1S/C8H3ClN2S/c9-8-3-7(11-5-12)2-1-6(8)4-10/h1-3H
• InChIKey: CAOBPKIQMNOCBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-isothiocyanatobenzonitrile
• IUPAC Traditional name: 2-chloro-4-isothiocyanatobenzonitrile
• Synonyms: 2-chloro-4-isothiocyanatobenzonitrile

Database IDs

• MDL Number: MFCD11644904
• PubChem SID: 164324019
• PubChem CID: 18915793

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4552112
• LogD (pH = 7.4): 3.4552119
• Log P: 3.4552119
• Molar Refractivity: 53.6473 cm^3
• Polarizability: 19.739145 Å^3
• Polar Surface Area: 36.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 3.695

Product Information

• Purity: 95%