1-isocyanato-3-(trifluoromethyl)benzene

• ChemBase ID: 35902
• Molecular Formular: C8H4F3NO
• Molecular Mass: 187.1186696
• Monoisotopic Mass: 187.02449841
• SMILES: C(c1cc(N=C=O)ccc1)(F)(F)F
• Canonical SMILES: O=C=Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H
• InChIKey: SXJYSIBLFGQAND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-isocyanato-3-(trifluoromethyl)benzene
• Synonyms: 3-Isocyanatobenzotrifluoride; 3-(Trifluoromethyl)phenyl isocyanate; 1-Isocyanato-3-(trifluoromethyl)benzene; α,α,α-Trifluoro-m-tolyl isocyanate; 3-(Trifluoromethyl)phenyl isocyanate; alpha,alpha,alpha-Trifluoro-m-tolyl isocyanate; 3-TRIFLUOROMETHYLPHENYL ISOCYANATE; α,α,α-三氟间甲苯基异氰酸酯; 3-(三氟甲基)异氰酸苯酯; 3-(三氟甲基)苯基异氰酸苯酯

Database IDs

• CAS Number: 329-01-1
• EC Number: 206-341-3
• MDL Number: MFCD00002020
• Beilstein Number: 744880
• PubChem SID: 24889570; 24849812; 160999209
• PubChem CID: 9483

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: 13.963356 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 53-54°C/11mm; 53-54°C/11mm; 54 °C/11 mmHg(lit.)
• Flash Point: 136.4 °F; 58 °C; 58°C; 58°C(136°F)
• Density: 1.336; 1.359; 1.359 g/mL at 25 °C(lit.); 1.36 g/ml
• Refractive Index: 1.4685; 1.47; n20/D 1.467; n20/D 1.467(lit.)
• Vapor Pressure: 2.44 psi ( 20 °C)
• Partition Coefficient: 2.14

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive; Toxic/Flammable/Lachrymatory/Keep Cold/Moisture Sensitive
• RTECS: NR0200000
• European Hazard Symbols: Toxic (T); Highly toxic (T+); Harmful (Xn)
• UN Number: 3384; UN2285
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 1; II
• Risk Statements: 20/22-37/38-42; 22-23-36/37/38-42; 22-26-37/38-42
• Safety Statements: 23-26-36/37/39-45; 23-28; 23-28-36/37-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302 + H332-H315-H317-H334-H335; H226-H302-H315-H317-H330-H334-H335; H301-H330-H315-H319-H335-H334-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A; P260-P280-P284-P310; P261-P280-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 3384 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (GC); 95%; 97%; 98%
• Grade: technical
• Linear Formula: CF3C6H4NCO

DETAILS

MP Biomedicals - 02157042

1 ml = approx. 1.36 g

Sigma Aldrich - 159387

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 91870

Other Notes
Reagent for the modification of lysine residues1