trichloro(isocyanato)methane

• ChemBase ID: 148982
• Molecular Formular: C2Cl3NO
• Molecular Mass: 160.3865
• Monoisotopic Mass: 158.90454667
• SMILES: C(=NC(Cl)(Cl)Cl)=O
• Canonical SMILES: O=C=NC(Cl)(Cl)Cl
• InChI: InChI=1S/C2Cl3NO/c3-2(4,5)6-1-7
• InChIKey: OXBFBRZWBIXFGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloro(isocyanato)methane
• IUPAC Traditional name: trichloro(isocyanato)methane
• Synonyms: Trichloromethyl isocyanate; 异氰酸三氯甲酯

Database IDs

• CAS Number: 30121-98-3
• EC Number: 000-000-0
• MDL Number: MFCD00009979
• Beilstein Number: 2323872
• PubChem SID: 24855073; 162243152
• PubChem CID: 580152

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.408931
• LogD (pH = 7.4): 2.408931
• Log P: 2.408931
• Molar Refractivity: 9.9453 cm^3
• Polarizability: 10.914962 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-123 °C(lit.); 119-123°C
• Density: 1.550; 1.564 g/mL at 25 °C(lit.)
• Refractive Index: 1.4770; n20/D 1.477(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: 2922; UN2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 23/24/25-34; 23/25-34-42
• Safety Statements: 23-26-36/37/39-45; 26-27-28-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H330-H334-H314-H318; H301-H311-H314-H331
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A; P261-P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2922 8/PG 2

Product Information

• Purity: tech. 90%
• Linear Formula: CCl3NCO

DETAILS

Sigma Aldrich - 250767

Packaging
1, 5 g in glass bottle
Application
Reactant involved in synthesis of:
• Trisubstituted alkanoates or lactone derivatives1
• Urea and thiourea derivatives of 15-membered azalides for use as antimalarial chemotherapeutics2