[2-(2,4-dichlorophenoxy)phenyl]methanol

• ChemBase ID: 40823
• Molecular Formular: C13H10Cl2O2
• Molecular Mass: 269.1233
• Monoisotopic Mass: 268.00578492
• SMILES: O(c1c(cc(cc1)Cl)Cl)c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1Oc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H10Cl2O2/c14-10-5-6-13(11(15)7-10)17-12-4-2-1-3-9(12)8-16/h1-7,16H,8H2
• InChIKey: DLYGGEPMVDZHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2,4-dichlorophenoxy)phenyl]methanol
• IUPAC Traditional name: [2-(2,4-dichlorophenoxy)phenyl]methanol
• Synonyms: [2-(2,4-Dichlorophenoxy)phenyl]methanol

Database IDs

• CAS Number: 361212-70-6
• MDL Number: MFCD01814784
• PubChem SID: 162045586
• PubChem CID: 2763668

CALCULATED PROPERTIES

• Acid pKa: 14.664218
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9142725
• LogD (pH = 7.4): 3.9142725
• Log P: 3.9142725
• Molar Refractivity: 68.7243 cm^3
• Polarizability: 26.87867 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63 °C; 61-63°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%