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

• ChemBase ID: 44355
• Molecular Formular: C5H7BrN2O
• Molecular Mass: 191.02588
• Monoisotopic Mass: 189.97417485
• SMILES: n1(c(cnc1CO)Br)C
• Canonical SMILES: Cn1c(CO)ncc1Br
• InChI: InChI=1S/C5H7BrN2O/c1-8-4(6)2-7-5(8)3-9/h2,9H,3H2,1H3
• InChIKey: KXNDYMLJDLCBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-1-methyl-1H-imidazol-2-yl)methanol
• IUPAC Traditional name: (5-bromo-1-methylimidazol-2-yl)methanol
• Synonyms: (5-Bromo-1-methyl-1H-imidazol-2-yl)methanol; (5-Bromo-1-methyl-1H-imidazol-2-yl)methanol; 5-Bromo-2-(hydroxymethyl)-1-methyl-1H-imidazole

Database IDs

• CAS Number: 861362-06-3
• MDL Number: MFCD09864833
• PubChem SID: 162049118
• PubChem CID: 23445171

CALCULATED PROPERTIES

• Acid pKa: 13.977126
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20795691
• LogD (pH = 7.4): -0.14746356
• Log P: -0.14662334
• Molar Refractivity: 37.4572 cm^3
• Polarizability: 14.4265995 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145 °C; 143-145°C

Safety Information

• Storage Warning: Harmful/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%