(3-chloro-4-ethoxyphenyl)methanol

• ChemBase ID: 144135
• Molecular Formular: C9H11ClO2
• Molecular Mass: 186.63544
• Monoisotopic Mass: 186.04475727
• SMILES: CCOc1ccc(cc1Cl)CO
• Canonical SMILES: CCOc1ccc(cc1Cl)CO
• InChI: InChI=1S/C9H11ClO2/c1-2-12-9-4-3-7(6-11)5-8(9)10/h3-5,11H,2,6H2,1H3
• InChIKey: XDMSWKRBTYPQFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-ethoxyphenyl)methanol
• IUPAC Traditional name: (3-chloro-4-ethoxyphenyl)methanol
• Synonyms: (3-chloro-4-ethoxyphenyl)methanol; (3-Chloro-4-ethoxyphenyl)methanol

Database IDs

• CAS Number: 915922-38-2
• MDL Number: MFCD08691772
• PubChem SID: 162238352
• PubChem CID: 19354063

CALCULATED PROPERTIES

• Acid pKa: 14.919602
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0090773
• LogD (pH = 7.4): 2.0090773
• Log P: 2.0090773
• Molar Refractivity: 48.8905 cm^3
• Polarizability: 19.041414 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C9H11ClO2

DETAILS

Sigma Aldrich - CBR00273

Other Notes
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