2,4,5-trichloropyrimidine

• ChemBase ID: 24233
• Molecular Formular: C4HCl3N2
• Molecular Mass: 183.42314
• Monoisotopic Mass: 181.92053108
• SMILES: c1(nc(c(cn1)Cl)Cl)Cl
• Canonical SMILES: Clc1ncc(c(n1)Cl)Cl
• InChI: InChI=1S/C4HCl3N2/c5-2-1-8-4(7)9-3(2)6/h1H
• InChIKey: GIKMWFAAEIACRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trichloropyrimidine
• IUPAC Traditional name: 2,4,5-trichloropyrimidine
• Synonyms: 2,4,5-Trichloropyrimidine; 2,4,5-Trichloropyrimidine; 2,4,5-三氯嘧啶

Database IDs

• CAS Number: 5750-76-5
• EC Number: 000-000-0
• MDL Number: MFCD03788200
• Beilstein Number: 4449
• PubChem SID: 24883685; 160987540
• PubChem CID: 237259

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3865523
• LogD (pH = 7.4): 2.3865523
• Log P: 2.3865523
• Molar Refractivity: 38.8918 cm^3
• Polarizability: 14.628472 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84°C/1mm; 84°C/1mm
• Flash Point: >109 °C; >110°C; >110°C(230°F); >228.2 °F
• Density: 1.600; 1.6001 g/mL at 25 °C(lit.)
• Refractive Index: 1.5730; 1.5740; n20/D 1.574(lit.)
• Hydrophobicity(logP): 1.763

Safety Information

• Storage Warning: Irritant/Lachrymatory; IRRITANT-HARMFUL, LACHRYMATOR, CORROSIVE, AVOID SKIN CONTACT
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 20-23-26-36/37/39-45; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%; 99%
• Empirical Formula (Hill Notation): C4HCl3N2

DETAILS

Sigma Aldrich - 652032

Packaging
1, 5 g in glass bottle