1-(isothiocyanatomethyl)-3-(trifluoromethyl)benzene

• ChemBase ID: 268055
• Molecular Formular: C9H6F3NS
• Molecular Mass: 217.2108496
• Monoisotopic Mass: 217.01730486
• SMILES: C(c1cc(CN=C=S)ccc1)(F)(F)F
• Canonical SMILES: S=C=NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H6F3NS/c10-9(11,12)8-3-1-2-7(4-8)5-13-6-14/h1-4H,5H2
• InChIKey: ROXHCSQEJLPTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(isothiocyanatomethyl)-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(isothiocyanatomethyl)-3-(trifluoromethyl)benzene
• Synonyms: 1-(isothiocyanatomethyl)-3-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD06740512
• PubChem SID: 164323965
• PubChem CID: 13975638

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6719716
• LogD (pH = 7.4): 3.6719716
• Log P: 3.6719716
• Molar Refractivity: 51.9154 cm^3
• Polarizability: 18.936077 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.087

Product Information

• Purity: 95%