1-chloro-2-isocyanato-3-(trifluoromethyl)benzene

• ChemBase ID: 148186
• Molecular Formular: C8H3ClF3NO
• Molecular Mass: 221.5637296
• Monoisotopic Mass: 220.98552606
• SMILES: c1cc(c(c(c1)Cl)N=C=O)C(F)(F)F
• Canonical SMILES: O=C=Nc1c(Cl)cccc1C(F)(F)F
• InChI: InChI=1S/C8H3ClF3NO/c9-6-3-1-2-5(8(10,11)12)7(6)13-4-14/h1-3H
• InChIKey: OCBLPDGFTQNTBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-isocyanato-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-2-isocyanato-3-(trifluoromethyl)benzene
• Synonyms: 2-Chloro-6-(trifluoromethyl)phenyl isocyanate; 异氰酸 2-氯-6-(三氟甲基)苯酯

Database IDs

• CAS Number: 16583-76-9
• MDL Number: MFCD01863686
• PubChem SID: 162242363; 24873588
• PubChem CID: 5142393

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3646946
• LogD (pH = 7.4): 3.3646946
• Log P: 3.3646946
• Molar Refractivity: 45.9085 cm^3
• Polarizability: 15.994387 Å^3
• Polar Surface Area: 29.43 Å^2

PROPERTIES

Physical Property

• Boiling Point: 206 °C(lit.)
• Flash Point: 107 °C; 224.6 °F
• Density: 1.489 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.498(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-42/43
• Safety Statements: 23-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H319-H332-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: ClC6H3(CF3)NCO

DETAILS

Sigma Aldrich - 511897

Packaging
5 g in glass bottle