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

• ChemBase ID: 58040
• Molecular Formular: C9H8ClNO2S
• Molecular Mass: 229.68332
• Monoisotopic Mass: 228.99642718
• SMILES: C(=Nc1cc(c(cc1OC)Cl)OC)=S
• Canonical SMILES: S=C=Nc1cc(OC)c(cc1OC)Cl
• InChI: InChI=1S/C9H8ClNO2S/c1-12-8-4-7(11-5-14)9(13-2)3-6(8)10/h3-4H,1-2H3
• InChIKey: BQNKXQJYPPPUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 306935-82-0
• MDL Number: MFCD00046809
• PubChem SID: 162062803
• PubChem CID: 2735728

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.283773
• LogD (pH = 7.4): 3.2837732
• Log P: 3.2837732
• Molar Refractivity: 60.8521 cm^3
• Polarizability: 22.965582 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false