2-chloro-4-isocyanato-1-[(trifluoromethyl)sulfanyl]benzene

• ChemBase ID: 100462
• Molecular Formular: C8H3ClF3NOS
• Molecular Mass: 253.6287296
• Monoisotopic Mass: 252.95759706
• SMILES: S(c1c(cc(cc1)N=C=O)Cl)C(F)(F)F
• Canonical SMILES: O=C=Nc1ccc(c(c1)Cl)SC(F)(F)F
• InChI: InChI=1S/C8H3ClF3NOS/c9-6-3-5(13-4-14)1-2-7(6)15-8(10,11)12/h1-3H
• InChIKey: QRTGGBWQVAPQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-isocyanato-1-[(trifluoromethyl)sulfanyl]benzene
• IUPAC Traditional name: 2-chloro-4-isocyanato-1-[(trifluoromethyl)sulfanyl]benzene
• Synonyms: 2-Chloro-4-isocyanatophenyl trifluoromethyl sulphide; 2-Chloro-4-isocyanato-1-[(trifluoromethyl)thio]benzene; 3-Chloro-4-[(trifluoromethyl)thio]phenyl isocyanate

Database IDs

• CAS Number: 76729-41-4
• MDL Number: MFCD08235260
• PubChem SID: 162087852
• PubChem CID: 26986147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.455572
• LogD (pH = 7.4): 4.455572
• Log P: 4.455572
• Molar Refractivity: 52.9203 cm^3
• Polarizability: 19.024431 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant