5-chloro-2-(trichloromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 151471
• Molecular Formular: C8H4Cl4N2
• Molecular Mass: 269.94276
• Monoisotopic Mass: 267.91285886
• SMILES: c1cc2c(cc1Cl)nc([nH]2)C(Cl)(Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)C(Cl)(Cl)Cl
• InChI: InChI=1S/C8H4Cl4N2/c9-4-1-2-5-6(3-4)14-7(13-5)8(10,11)12/h1-3H,(H,13,14)
• InChIKey: SIZGSKQSWJIWFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(trichloromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-chloro-2-(trichloromethyl)-1H-1,3-benzodiazole
• Synonyms: 5-Chloro-2-(trichloromethyl)benzimidazole; 5-氯-2-(三氯甲基)苯并咪唑

Database IDs

• CAS Number: 3584-66-5
• EC Number: 222-713-8
• MDL Number: MFCD00005595
• PubChem SID: 162245624; 24851551
• PubChem CID: 77134

CALCULATED PROPERTIES

• Acid pKa: 10.450481
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7273965
• LogD (pH = 7.4): 3.7385147
• Log P: 3.7390018
• Molar Refractivity: 59.7286 cm^3
• Polarizability: 23.967106 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223-224 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H4Cl4N2

DETAILS

Sigma Aldrich - 192538

Packaging
5 g in glass bottle