2-chloro-1H-imidazole

• ChemBase ID: 74738
• Molecular Formular: C3H3ClN2
• Molecular Mass: 102.52232
• Monoisotopic Mass: 101.99847579
• SMILES: [nH]1ccnc1Cl
• Canonical SMILES: Clc1ncc[nH]1
• InChI: InChI=1S/C3H3ClN2/c4-3-5-1-2-6-3/h1-2H,(H,5,6)
• InChIKey: OCVXSFKKWXMYPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1H-imidazole
• IUPAC Traditional name: 2-chloroimidazole
• Synonyms: 2-Chloro-1H-imidazole; 2-Chloroimidazole; 2-Chloro-1H-imidazole; 2-氯咪唑; 2-氯-1H-咪唑

Database IDs

• CAS Number: 16265-04-6
• MDL Number: MFCD02179530
• PubChem SID: 162039656; 24884793
• PubChem CID: 2773328

CALCULATED PROPERTIES

• Acid pKa: 10.556106
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7361528
• LogD (pH = 7.4): 0.76806885
• Log P: 0.7687901
• Molar Refractivity: 24.0387 cm^3
• Polarizability: 9.151576 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-166°C; 165-170 °C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39; 26-36/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H335-H318; H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C3H3ClN2

DETAILS

Sigma Aldrich - 666408

Packaging
1 g in glass bottle
250 mg in glass bottle