1-chloro-5-isothiocyanato-2,4-dimethoxybenzene

• ChemBase ID: 52068
• Molecular Formular: C9H8ClNO2S
• Molecular Mass: 229.68332
• Monoisotopic Mass: 228.99642718
• SMILES: c1(c(cc(c(c1)Cl)OC)OC)N=C=S
• Canonical SMILES: S=C=Nc1cc(Cl)c(cc1OC)OC
• InChI: InChI=1S/C9H8ClNO2S/c1-12-8-4-9(13-2)7(11-5-14)3-6(8)10/h3-4H,1-2H3
• InChIKey: BXJOFCAXBGIDIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-5-isothiocyanato-2,4-dimethoxybenzene
• IUPAC Traditional name: 1-chloro-5-isothiocyanato-2,4-dimethoxybenzene
• Synonyms: 5-Chloro-2,4-dimethoxyphenyl isothiocyanate; 1-chloro-5-isothiocyanato-2,4-dimethoxybenzene

Database IDs

• CAS Number: 40046-27-3
• MDL Number: MFCD00060373
• PubChem SID: 162056831
• PubChem CID: 142404

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2837727
• LogD (pH = 7.4): 3.2837732
• Log P: 3.2837732
• Molar Refractivity: 60.8521 cm^3
• Polarizability: 22.960829 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°C

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false