(2-butyl-5-chloro-1H-imidazol-4-yl)methanol

• ChemBase ID: 81910
• Molecular Formular: C8H13ClN2O
• Molecular Mass: 188.65462
• Monoisotopic Mass: 188.07164073
• SMILES: n1c(CCCC)[nH]c(c1CO)Cl
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CO
• InChI: InChI=1S/C8H13ClN2O/c1-2-3-4-7-10-6(5-12)8(9)11-7/h12H,2-5H2,1H3,(H,10,11)
• InChIKey: DXSZKDOOHOBZMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-butyl-5-chloro-1H-imidazol-4-yl)methanol; (2-butyl-4-chloro-1H-imidazol-5-yl)methanol
• IUPAC Traditional name: (2-butyl-5-chloro-1H-imidazol-4-yl)methanol; (2-butyl-5-chloro-3H-imidazol-4-yl)methanol
• Synonyms: 2-Butyl-5-chloro-4-hydroxymethylimidazole; 2-Butyl-4-chloro-5-(hydroxymethyl)imidazole; 2-n-Butyl-4-chloro-5-(hydroxymethyl)imidazole; 5-Chloro-2-butyl-imidazole-4-methanol; 2-Butyl-5-chloroimidazole-4-methanol; (2-butyl-5-chloro-1H-imidazol-4-yl)methanol; 2-Butyl-4-chloro-5-(hydroxymethyl)imidazole; 2-丁基-4-氯-5-(羟甲基)咪唑

Database IDs

• CAS Number: 79047-41-9
• MDL Number: MFCD00153932; MFCD01934397
• PubChem SID: 24879584; 162069029
• PubChem CID: 2735662

CALCULATED PROPERTIES

• Acid pKa: 10.16857
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0388626
• LogD (pH = 7.4): 1.1975479
• Log P: 1.2006911
• Molar Refractivity: 48.382 cm^3
• Polarizability: 18.827429 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Ethanol; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 147-151 °C(lit.); 150-152°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• 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: 97%
• Empirical Formula (Hill Notation): C8H13ClN2O

DETAILS

Sigma Aldrich - 556793

Packaging
5 g in glass bottle