4,5-dichloro-1H-imidazole

• ChemBase ID: 60183
• Molecular Formular: C3H2Cl2N2
• Molecular Mass: 136.96738
• Monoisotopic Mass: 135.95950343
• SMILES: [nH]1cnc(c1Cl)Cl
• Canonical SMILES: Clc1[nH]cnc1Cl
• InChI: InChI=1S/C3H2Cl2N2/c4-2-3(5)7-1-6-2/h1H,(H,6,7)
• InChIKey: QAJJXHRQPLATMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1H-imidazole
• IUPAC Traditional name: 4,5-dichloro-1H-imidazole
• Synonyms: 4,5-Dichloroimidazole; 4,5-Dichloro-1H-imidazole; 4,5-dichloroimidazole; 4,5-二氯咪唑

Database IDs

• CAS Number: 15965-30-7
• EC Number: 000-000-0
• MDL Number: MFCD00005195
• Beilstein Number: 606155
• PubChem SID: 162025924; 24856757
• PubChem CID: 140018

CALCULATED PROPERTIES

• Acid pKa: 9.571211
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.99562407
• LogD (pH = 7.4): 0.9954027
• Log P: 0.99805295
• Molar Refractivity: 29.6848 cm^3
• Polarizability: 11.171314 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~180 °C; 179-182°C; 183-185 °C(lit.); 183-185°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (AT); 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C3H2Cl2N2

DETAILS

Sigma Aldrich - 277363

Packaging
5 g in glass bottle

Sigma Aldrich - 35890

Other Notes
Reagent used for preparing a selective phosphitylating agent, useful in DNA synthesis1