2-chloro-1-(difluoromethoxy)-4-isothiocyanatobenzene

• ChemBase ID: 229081
• Molecular Formular: C8H4ClF2NOS
• Molecular Mass: 235.6382664
• Monoisotopic Mass: 234.96701887
• SMILES: C(=Nc1cc(c(OC(F)F)cc1)Cl)=S
• Canonical SMILES: S=C=Nc1ccc(c(c1)Cl)OC(F)F
• InChI: InChI=1S/C8H4ClF2NOS/c9-6-3-5(12-4-14)1-2-7(6)13-8(10)11/h1-3,8H
• InChIKey: UPXFYVUFZDMGES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(difluoromethoxy)-4-isothiocyanatobenzene
• IUPAC Traditional name: 2-chloro-1-(difluoromethoxy)-4-isothiocyanatobenzene
• Synonyms: 2-Chloro-1-difluoromethoxy-4-isothiocyanato-benzene

Database IDs

• MDL Number: MFCD06660584
• PubChem SID: 164284991
• PubChem CID: 5152198

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3682013
• LogD (pH = 7.4): 4.3682027
• Log P: 4.3682027
• Molar Refractivity: 54.3978 cm^3
• Polarizability: 20.008932 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.424

Product Information

• Purity: 95%