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

• ChemBase ID: 148429
• Molecular Formular: C8H3ClF3NO
• Molecular Mass: 221.5637296
• Monoisotopic Mass: 220.98552606
• SMILES: c1cc(c(cc1C(F)(F)F)Cl)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H3ClF3NO/c9-6-3-5(8(10,11)12)1-2-7(6)13-4-14/h1-3H
• InChIKey: NEURYOYRKPFLKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-isocyanato-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-chloro-1-isocyanato-4-(trifluoromethyl)benzene
• Synonyms: 2-Chloro-4-(trifluoromethyl)phenyl isocyanate; 异氰酸 2-氯-4-(三氟甲基)苯酯

Database IDs

• CAS Number: 51488-22-3
• MDL Number: MFCD01863685
• PubChem SID: 24873566; 162242605
• PubChem CID: 5102533

CALCULATED PROPERTIES

• 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: 15.993552 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 199 °C(lit.)
• Flash Point: 210.2 °F; 99 °C
• Density: 1.441 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.493(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-36/37-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: 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
• RID/ADR: UN 2206 6.1/PG 3

Product Information

• Purity: 98%
• Linear Formula: ClC6H3(CF3)NCO

DETAILS

Sigma Aldrich - 511889

Packaging
5 g in glass bottle