1H-imidazole hydrochloride

• ChemBase ID: 133057
• Molecular Formular: C3H5ClN2
• Molecular Mass: 104.5382
• Monoisotopic Mass: 104.01412585
• SMILES: c1cnc[nH]1.Cl
• Canonical SMILES: c1ncc[nH]1.Cl
• InChI: InChI=1S/C3H4N2.ClH/c1-2-5-3-4-1;/h1-3H,(H,4,5);1H
• InChIKey: JDIIGWSSTNUWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazole hydrochloride
• IUPAC Traditional name: Him hydrochloride
• Synonyms: Imidazole hydrochloride; 1H-Imidazole hydrochloride; 咪唑 盐酸盐

Database IDs

• CAS Number: 1467-16-9
• MDL Number: MFCD00012695
• Beilstein Number: 3678283
• PubChem SID: 24896034; 162227334
• PubChem CID: 10197644

CALCULATED PROPERTIES

• Acid pKa: 13.396939
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.69591075
• LogD (pH = 7.4): -0.24231982
• Log P: -0.14522421
• Molar Refractivity: 19.0128 cm^3
• Polarizability: 7.142212 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-161 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C3H4N2 · HCl

DETAILS

Sigma Aldrich - I3386

包装
100, 500 g in glass bottle