1,3-dichloro-5-isothiocyanatobenzene

• ChemBase ID: 250757
• Molecular Formular: C7H3Cl2NS
• Molecular Mass: 204.07642
• Monoisotopic Mass: 202.93632546
• SMILES: C(=Nc1cc(cc(c1)Cl)Cl)=S
• Canonical SMILES: S=C=Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C7H3Cl2NS/c8-5-1-6(9)3-7(2-5)10-4-11/h1-3H
• InChIKey: JLEMKZDHFGCHLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-5-isothiocyanatobenzene
• IUPAC Traditional name: 1,3-dichloro-5-isothiocyanatobenzene
• Synonyms: 1,3-dichloro-5-isothiocyanatobenzene

Database IDs

• CAS Number: 6590-93-8
• MDL Number: MFCD00041072
• PubChem SID: 164306667
• PubChem CID: 138776

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.20316
• LogD (pH = 7.4): 4.2031603
• Log P: 4.2031603
• Molar Refractivity: 52.7305 cm^3
• Polarizability: 19.777292 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 50°C
• Hydrophobicity(logP): 4.958

Product Information

• Purity: 95%