[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]methanol

• ChemBase ID: 284991
• Molecular Formular: C12H15ClO3
• Molecular Mass: 242.6987
• Monoisotopic Mass: 242.07097202
• SMILES: c1(c(OCC2OCCC2)ccc(c1)Cl)CO
• Canonical SMILES: OCc1cc(Cl)ccc1OCC1CCCO1
• InChI: InChI=1S/C12H15ClO3/c13-10-3-4-12(9(6-10)7-14)16-8-11-2-1-5-15-11/h3-4,6,11,14H,1-2,5,7-8H2
• InChIKey: NPCUCUOERFRAIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-2-(oxolan-2-ylmethoxy)phenyl]methanol
• IUPAC Traditional name: [5-chloro-2-(oxolan-2-ylmethoxy)phenyl]methanol
• Synonyms: [5-chloro-2-(oxolan-2-ylmethoxy)phenyl]methanol

Database IDs

• MDL Number: MFCD11180664
• PubChem SID: 180670522
• PubChem CID: 43141914

CALCULATED PROPERTIES

• Acid pKa: 14.5725975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0708585
• LogD (pH = 7.4): 2.0708585
• Log P: 2.0708585
• Molar Refractivity: 62.3966 cm^3
• Polarizability: 24.521484 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.241

Product Information

• Purity: 95%