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

• ChemBase ID: 54859
• Molecular Formular: C5H7ClN2O
• Molecular Mass: 146.57488
• Monoisotopic Mass: 146.02469053
• SMILES: n1(c(cnc1CO)Cl)C
• Canonical SMILES: Cn1c(CO)ncc1Cl
• InChI: InChI=1S/C5H7ClN2O/c1-8-4(6)2-7-5(8)3-9/h2,9H,3H2,1H3
• InChIKey: WVYWXQMEOXPVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12194768
• PubChem SID: 162059622
• PubChem CID: 14638329

CALCULATED PROPERTIES

• Acid pKa: 13.975997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.34229207
• LogD (pH = 7.4): -0.2972875
• Log P: -0.29667613
• Molar Refractivity: 34.8583 cm^3
• Polarizability: 13.354776 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C; 116 - 118 °C; 116-118°C
• Hydrophobicity(logP): -0.303

Safety Information

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

Product Information

• Purity: >95%; 95%