1H-imidazol-4-ylmethanol

• ChemBase ID: 91009
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: n1c[nH]cc1CO
• Canonical SMILES: OCc1c[nH]cn1
• InChI: InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6)
• InChIKey: QDYTUZCWBJRHKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-imidazol-4-ylmethanol; (1H-imidazol-5-yl)methanol; (1H-imidazol-4-yl)methanol
• IUPAC Traditional name: imidazole-4-methanol; 3H-imidazol-4-ylmethanol; 4-(hydroxymethyl)imidazole
• Synonyms: (1H-Imidazol-4-yl)methanol; 4-(Hydroxymethyl)-1H-imidazole 97%; 1H-imidazol-4-ylmethanol; (3H-IMIDAZOL-4-YL)-METHANOL; imidazole-4-methanol; 4(5)-(Hydroxymethyl)imidazole; 4-(羟甲基)咪唑

Database IDs

• CAS Number: 822-55-9
• MDL Number: MFCD00266718
• PubChem SID: 162077713; 24880846
• PubChem CID: 1745

CALCULATED PROPERTIES

• Acid pKa: 12.324167
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4803969
• LogD (pH = 7.4): -1.0298127
• Log P: -0.99257284
• Molar Refractivity: 25.7062 cm^3
• Polarizability: 9.626632 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-92 °C(lit.); 88-92°C
• Hydrophobicity(logP): -1.067

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4H6N2O

DETAILS

Sigma Aldrich - 576182

Packaging
1, 5 g in glass bottle