4-chloro-2-methylbutan-2-ol

• ChemBase ID: 164317
• Molecular Formular: C5H11ClO
• Molecular Mass: 122.59324
• Monoisotopic Mass: 122.04984265
• SMILES: C(CCCl)(O)(C)C
• Canonical SMILES: ClCCC(O)(C)C
• InChI: InChI=1S/C5H11ClO/c1-5(2,7)3-4-6/h7H,3-4H2,1-2H3
• InChIKey: IODFUQIUARVWJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methylbutan-2-ol
• IUPAC Traditional name: 4-chloro-2-methylbutan-2-ol
• Synonyms: 4-Chloro-2-methyl-2-butanol; 4-Chloro-2-methyl-2-butanol

Database IDs

• CAS Number: 1985-88-2
• MDL Number: MFCD09835557
• PubChem SID: 162258452
• PubChem CID: 547765

CALCULATED PROPERTIES

• Acid pKa: 15.356372
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9030242
• LogD (pH = 7.4): 0.9030242
• Log P: 0.9030242
• Molar Refractivity: 31.527 cm^3
• Polarizability: 12.40131 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Colourless to Pale Orange Oil

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere