2-[(4-chlorophenyl)methoxy]ethan-1-ol

• ChemBase ID: 41008
• Molecular Formular: C9H11ClO2
• Molecular Mass: 186.63544
• Monoisotopic Mass: 186.04475727
• SMILES: c1(Cl)ccc(cc1)COCCO
• Canonical SMILES: OCCOCc1ccc(cc1)Cl
• InChI: InChI=1S/C9H11ClO2/c10-9-3-1-8(2-4-9)7-12-6-5-11/h1-4,11H,5-7H2
• InChIKey: QWKQPDIBDYVUIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methoxy]ethan-1-ol
• IUPAC Traditional name: 2-[(4-chlorophenyl)methoxy]ethanol
• Synonyms: 2-[(4-Chlorobenzyl)oxy]-1-ethanol

Database IDs

• CAS Number: 1200-15-3
• MDL Number: MFCD00172032
• PubChem SID: 162045771
• PubChem CID: 2763751

CALCULATED PROPERTIES

• Acid pKa: 15.120475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7629652
• LogD (pH = 7.4): 1.7629652
• Log P: 1.7629652
• Molar Refractivity: 48.7222 cm^3
• Polarizability: 19.035994 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108 - 112 °C @ 0.3mm Hg; 108-112°C/0.3mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%