2,4-dichloro-1-isothiocyanatobenzene

• ChemBase ID: 85791
• Molecular Formular: C7H3Cl2NS
• Molecular Mass: 204.07642
• Monoisotopic Mass: 202.93632546
• SMILES: N(=C=S)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: S=C=Nc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C7H3Cl2NS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
• InChIKey: WVBNZZHGECFCSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-1-isothiocyanatobenzene
• IUPAC Traditional name: 2,4-dichloro-1-isothiocyanatobenzene
• Synonyms: 2,4-dichlorophenyl isothiocyanate

Database IDs

• CAS Number: 6590-96-1
• MDL Number: MFCD00037827
• PubChem SID: 162072907
• PubChem CID: 81066

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: 19.793451 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%