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

• ChemBase ID: 94617
• Molecular Formular: C8H3ClF3NO
• Molecular Mass: 221.5637296
• Monoisotopic Mass: 220.98552606
• SMILES: Clc1c(cc(cc1)C(F)(F)F)N=C=O
• Canonical SMILES: O=C=Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H3ClF3NO/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H
• InChIKey: WEPYOPYMWSHRIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-isocyanato-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-2-isocyanato-4-(trifluoromethyl)benzene
• Synonyms: 2-Chloro-5-(trifluoromethyl)phenyl isocyanate; 2-Chloro-5-(trifluoromethyl)phenyl isocyanate 97%; 异氰酸 2-氯-5-(三氟甲基)苯酯; 2-氯-5-(三氟甲基)苯基 异氰酸酯

Database IDs

• CAS Number: 50528-86-4
• EC Number: 000-000-0
• MDL Number: MFCD00037029
• Beilstein Number: 2112804
• PubChem SID: 24863345; 162081271
• PubChem CID: 2733263

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: 15.992307 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 52-53°C/3mm; 53°C/3mm; 63-64 °C/5 mmHg(lit.)
• Flash Point: 197.6 °F; 92 °C; 92°C; 92°C(197°F)
• Density: 1.48 g/mL at 25 °C(lit.); 1.480
• Refractive Index: 1.489; 1.4890; n20/D 1.489(lit.)

Safety Information

• Storage Warning: Harmful; Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2206; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 20/22-36/37/38-42
• Safety Statements: 23-26-36/37-45; 23-26-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H315-H319-H335-H334-H227
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310; P261-P280-P305 + P351 + P338
• 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: 97%
• Linear Formula: ClC6H3(CF3)NCO

DETAILS

Sigma Aldrich - 374865

Packaging
1 g in glass bottle