1-(isothiocyanatomethyl)-4-(trifluoromethoxy)benzene

• ChemBase ID: 284172
• Molecular Formular: C9H6F3NOS
• Molecular Mass: 233.2102496
• Monoisotopic Mass: 233.01221948
• SMILES: C(Oc1ccc(cc1)CN=C=S)(F)(F)F
• Canonical SMILES: S=C=NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H6F3NOS/c10-9(11,12)14-8-3-1-7(2-4-8)5-13-6-15/h1-4H,5H2
• InChIKey: MCWUXZLJINGXET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isothiocyanatomethyl)-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-(isothiocyanatomethyl)-4-(trifluoromethoxy)benzene
• Synonyms: 1-(isothiocyanatomethyl)-4-(trifluoromethoxy)benzene

Database IDs

• MDL Number: MFCD06740508
• PubChem SID: 180669703
• PubChem CID: 14774179

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.225235
• LogD (pH = 7.4): 4.225235
• Log P: 4.225235
• Molar Refractivity: 49.012 cm^3
• Polarizability: 19.707014 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.232

Product Information

• Purity: 95%