2-(4-chloro-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 308130
• Molecular Formular: C5H7ClN2O
• Molecular Mass: 146.57488
• Monoisotopic Mass: 146.02469053
• SMILES: n1n(cc(c1)Cl)CCO
• Canonical SMILES: OCCn1cc(cn1)Cl
• InChI: InChI=1S/C5H7ClN2O/c6-5-3-7-8(4-5)1-2-9/h3-4,9H,1-2H2
• InChIKey: NDSOARMOYKGJDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-chloropyrazol-1-yl)ethanol
• Synonyms: 2-(4-chloro-1H-pyrazol-1-yl)ethanol

Database IDs

• CAS Number: 1003992-83-3
• MDL Number: MFCD06740527

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31503433
• LogD (pH = 7.4): 0.31504837
• Log P: 0.31504855
• Molar Refractivity: 46.0585 cm^3
• Polarizability: 13.3456955 Å^3
• Polar Surface Area: 38.05 Å^2