1-isothiocyanato-4-(trifluoromethyl)benzene

• ChemBase ID: 9315
• Molecular Formular: C8H4F3NS
• Molecular Mass: 203.1842696
• Monoisotopic Mass: 203.00165479
• SMILES: c1c(ccc(c1)N=C=S)C(F)(F)F
• Canonical SMILES: S=C=Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C8H4F3NS/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H
• InChIKey: DQEVDFQAYLIBRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-isothiocyanato-4-(trifluoromethyl)benzene
• Synonyms: p-Trifluoromethylphenyl isothiocyanate; 1-isothiocyanato-4-(trifluoromethyl)benzene; 1-Isothiocyanato-4-(trifluoromethyl)benzene; 4-(Trifluoromethyl)phenyl isothiocyanate

Database IDs

• CAS Number: 1645-65-4
• MDL Number: MFCD00039645
• PubChem SID: 160972622
• PubChem CID: 137134

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8729181
• LogD (pH = 7.4): 3.8729196
• Log P: 3.8729196
• Molar Refractivity: 49.0946 cm^3
• Polarizability: 17.10908 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-43°C; 41-43°C; 42 - 43°C
• Boiling Point: 207°C; 81°C/11mm
• Flash Point: >110°C
• Hydrophobicity(logP): 4.482

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Store under Argon; LACHRYMATOR, TOXIC, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 99%