1-chloro-4-isothiocyanato-2-(trifluoromethyl)benzene

• ChemBase ID: 7335
• Molecular Formular: C8H3ClF3NS
• Molecular Mass: 237.6293296
• Monoisotopic Mass: 236.96268244
• SMILES: c1cc(c(cc1N=C=S)C(F)(F)F)Cl
• Canonical SMILES: S=C=Nc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C8H3ClF3NS/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
• InChIKey: AHFPRSSHNSGRCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-isothiocyanato-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-4-isothiocyanato-2-(trifluoromethyl)benzene
• Synonyms: 4-Chloro-3-(trifluoromethyl)phenyl isothiocyanate 99%; 4-Chloro-3-(trifluoromethyl)phenyl isothiocyanate

Database IDs

• CAS Number: 23163-86-2
• MDL Number: MFCD00041090
• PubChem SID: 160970642
• PubChem CID: 520026

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.476963
• LogD (pH = 7.4): 4.476964
• Log P: 4.476964
• Molar Refractivity: 53.8994 cm^3
• Polarizability: 19.101896 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-36°C
• Boiling Point: 104-105°C/15mm; 248-251°C
• Flash Point: >110°C
• Density: 1.440; 1.47
• Refractive Index: 1.59; 1.5900

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold; IRRITANT-HARMFUL, KEEP COLD, LACHRYMATOR
• TSCA Listed: false

Product Information

• Purity: 99%