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

• ChemBase ID: 7105
• Molecular Formular: C8H3ClF3NS
• Molecular Mass: 237.6293296
• Monoisotopic Mass: 236.96268244
• SMILES: c1(C(F)(F)F)c(N=C=S)ccc(c1)Cl
• Canonical SMILES: S=C=Nc1ccc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C8H3ClF3NS/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H
• InChIKey: OOJRRHXHHCEPTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-isothiocyanato-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-chloro-1-isothiocyanato-2-(trifluoromethyl)benzene
• Synonyms: 4-Chloro-1-isothiocyanato-2-(trifluoromethyl)benzene; 5-Chloro-2-isothiocyanatobenzotrifluoride; 4-Chloro-2-(trifluoromethyl)phenyl isothiocyanate 98%; 4-Chloro-2-(trifluoromethyl)phenyl isothiocyanate

Database IDs

• CAS Number: 99195-86-5
• MDL Number: MFCD00270100
• PubChem SID: 160970412
• PubChem CID: 2736689

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.476964
• LogD (pH = 7.4): 4.476964
• Log P: 4.476964
• Molar Refractivity: 53.8994 cm^3
• Polarizability: 19.090418 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118°C/8mm

Safety Information

• Storage Warning: IRRITANT; Irritant/Lachrymatory/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%