3,4-dichlorobenzoyl isothiocyanate

• ChemBase ID: 254888
• Molecular Formular: C8H3Cl2NOS
• Molecular Mass: 232.08652
• Monoisotopic Mass: 230.93124008
• SMILES: C(=O)(N=C=S)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: S=C=NC(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H3Cl2NOS/c9-6-2-1-5(3-7(6)10)8(12)11-4-13/h1-3H
• InChIKey: SEKAYAYPFHKTFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichlorobenzoyl isothiocyanate
• IUPAC Traditional name: 3,4-dichlorobenzoyl isothiocyanate
• Synonyms: 3,4-dichlorobenzoyl isothiocyanate

Database IDs

• MDL Number: MFCD09047504
• PubChem SID: 164310798
• PubChem CID: 249438

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4447427
• LogD (pH = 7.4): 3.4447427
• Log P: 3.4447427
• Molar Refractivity: 56.0784 cm^3
• Polarizability: 21.752144 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 3.721

Product Information

• Purity: 95%