5-chloro-1-methyl-1H-imidazole

• ChemBase ID: 30114
• Molecular Formular: C4H5ClN2
• Molecular Mass: 116.5489
• Monoisotopic Mass: 116.01412585
• SMILES: n1(c(cnc1)Cl)C
• Canonical SMILES: Cn1cncc1Cl
• InChI: InChI=1S/C4H5ClN2/c1-7-3-6-2-4(7)5/h2-3H,1H3
• InChIKey: NYDGOZPYEABERA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-1H-imidazole
• IUPAC Traditional name: 5-chloro-1-methylimidazole
• Synonyms: 5-Chloro-1-methylimidazole; 5-Chloro-1-methyl-1H-imidazole; 5-Chloro-1-methyl-1H-imidazole; 1-Methyl-5-chloroimidazole; 5-CHLORO-1-METHYLIMIDAZOLE; 5-氯-1-甲基咪唑

Database IDs

• CAS Number: 872-49-1
• EC Number: 212-827-6
• MDL Number: MFCD00014505
• Beilstein Number: 110509
• PubChem SID: 24859842; 160993421
• PubChem CID: 70105

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.15977389
• LogD (pH = 7.4): 0.3922356
• Log P: 0.3975072
• Molar Refractivity: 28.7154 cm^3
• Polarizability: 10.85243 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Oil
• Boiling Point: 82-85 °C; 82-85 °C/11 mmHg(lit.); 89-90°C/14mm
• Flash Point: 204.8 °F; 96 °C; 96°C(204°F)
• Density: 1.25; 1.25 g/mL at 25 °C(lit.); 1.250
• Refractive Index: 1.5110; n20/D 1.511(lit.)
• Hydrophobicity(logP): 0.735

Safety Information

• Storage Warning: IRRITANT
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4H5ClN2

DETAILS

MP Biomedicals - 05214802

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 330205

Packaging
1 g in glass bottle

Toronto Research Chemicals - C369185

A useful synthetic intermediate.