(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase ID: 40236
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: n1(c(ncc1)CO)C
• Canonical SMILES: OCc1nccn1C
• InChI: InChI=1S/C5H8N2O/c1-7-3-2-6-5(7)4-8/h2-3,8H,4H2,1H3
• InChIKey: CDQDMLWGTVLQEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-imidazol-2-yl)methanol
• IUPAC Traditional name: (1-methylimidazol-2-yl)methanol
• Synonyms: (1-Methyl-1H-imidazol-2-yl)methanol; (1-Methyl-1H-imidazol-2-yl)methanol; 2-(Hydroxymethyl)-1-methyl-1H-imidazole 97%

Database IDs

• CAS Number: 17334-08-6
• MDL Number: MFCD00964673
• PubChem SID: 162044999
• PubChem CID: 573612

CALCULATED PROPERTIES

• Acid pKa: 14.007335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0205433
• LogD (pH = 7.4): -0.6254124
• Log P: -0.6157315
• Molar Refractivity: 30.0524 cm^3
• Polarizability: 11.379463 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-111°C; 116 - 119 °C; 116-119°C; 99 - 101°C
• Hydrophobicity(logP): -1.051

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%