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

• ChemBase ID: 94618
• Molecular Formular: C8H3ClF3NO
• Molecular Mass: 221.5637296
• Monoisotopic Mass: 220.98552606
• SMILES: Clc1cc(c(cc1)N=C=O)C(F)(F)F
• Canonical SMILES: O=C=Nc1ccc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C8H3ClF3NO/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H
• InChIKey: SBDPJLJFODHSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16588-69-5
• EC Number: 000-000-0
• MDL Number: MFCD00013873
• Beilstein Number: 2214336
• PubChem SID: 24863346; 162081272
• PubChem CID: 2733264

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: 15.973679 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-115°C/10mm; 115°C/10mm; 64-64.5 °C/0.5 mmHg(lit.)
• Flash Point: 201.2 °F; 94 °C; 94°C; 94°C(201°F)
• Density: 1.467; 1.467 g/mL at 25 °C(lit.)
• Refractive Index: 1.501; 1.5010; n20/D 1.501(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; 7-26-27-37/39
• 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
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P285-P305+P351+P338-P302+P352-P321-P405-P501A
• 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%; 98%
• Linear Formula: ClC6H3(CF3)NCO