trichloro(nitro)methane

• ChemBase ID: 126540
• Molecular Formular: CCl3NO2
• Molecular Mass: 164.3752
• Monoisotopic Mass: 162.89946129
• SMILES: ClC(Cl)(Cl)[N+](=O)[O-]
• Canonical SMILES: ClC([N+](=O)[O-])(Cl)Cl
• InChI: InChI=1S/CCl3NO2/c2-1(3,4)5(6)7
• InChIKey: LFHISGNCFUNFFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloro(nitro)methane
• IUPAC Traditional name: chloropicrin
• Synonyms: Chloropicrin; Nitrotrichloromethane; Trichloronitromethane; PS; Chloropicrin; Trichloronitromethane; Chloropicrin; 氯化苦; 硝基三氯甲烷; 三氯硝基甲烷; 三氯硝基甲烷; 氯化苦

Database IDs

• CAS Number: 76-06-2
• EC Number: 200-930-9
• MDL Number: MFCD00041878
• Beilstein Number: 1756135
• PubChem SID: 24867884; 162220872; 24868411; 24861131
• PubChem CID: 6423
• CHEBI ID: 39285
• Chemspider ID: 13861343
• KEGG ID: C18445
• Unique Ingredient Identifier: I4JTX7Z7U2
• Wikipedia Title: Chloropicrin

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4710853
• LogD (pH = 7.4): 2.4710853
• Log P: 2.4710853
• Molar Refractivity: 9.1947 cm^3
• Polarizability: 10.628875 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless liquid
• Melting Point: -69 °C
• Boiling Point: 112 °C(lit.); 112 °C (dec)
• Density: 1.657 g/mL at 25 °C(lit.); 1.692 g/ml
• Refractive Index: n20/D 1.461(lit.)

Safety Information

• RTECS: PB6300000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 1580
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 22-26-36/37/38
• Safety Statements: 36/37-38-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• Main Hazard: Extremely toxic and irritating to skin, eyes, and lungs.
• GHS Hazard statements: H302-H315-H319-H330-H335
• GHS Precautionary statements: P260-P284-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1580 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Linear Formula: Cl3CNO2

DETAILS

Sigma Aldrich - 34321

Legal Information
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