1-isocyanato-4-(trifluoromethyl)benzene

• ChemBase ID: 99744
• Molecular Formular: C8H4F3NO
• Molecular Mass: 187.1186696
• Monoisotopic Mass: 187.02449841
• SMILES: N(=C=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=C=Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C8H4F3NO/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H
• InChIKey: QZTWVDCKDWZCLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-isocyanato-4-(trifluoromethyl)benzene
• Synonyms: 4-Isocyanatobenzotrifluoride; 1-Isocyanato-4-(trifluoromethyl)benzene; 4-(Trifluoromethyl)phenyl isocyanate 97%; 4-(TRIFLUOROMETHYL)PHENYL ISOCYANATE

Database IDs

• CAS Number: 1548-13-6
• MDL Number: MFCD00002028
• PubChem SID: 162085994
• PubChem CID: 73768

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.76065
• LogD (pH = 7.4): 2.76065
• Log P: 2.76065
• Molar Refractivity: 41.1037 cm^3
• Polarizability: 13.963217 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132°C/20mm
• Flash Point: 69°C
• Density: 1.31
• Refractive Index: 1.4686

Safety Information

• Storage Warning: Toxic/Lachrymatory/Keep Cold/Moisture Sensitive

Product Information

• Purity: 98%