{4-[(2,4-dichlorophenyl)methoxy]phenyl}methanol

• ChemBase ID: 40286
• Molecular Formular: C14H12Cl2O2
• Molecular Mass: 283.14988
• Monoisotopic Mass: 282.02143498
• SMILES: c1(c(COc2ccc(cc2)CO)ccc(c1)Cl)Cl
• Canonical SMILES: OCc1ccc(cc1)OCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H12Cl2O2/c15-12-4-3-11(14(16)7-12)9-18-13-5-1-10(8-17)2-6-13/h1-7,17H,8-9H2
• InChIKey: YIZSAETVNYHUOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2,4-dichlorophenyl)methoxy]phenyl}methanol
• IUPAC Traditional name: {4-[(2,4-dichlorophenyl)methoxy]phenyl}methanol
• Synonyms: {4-[(2,4-Dichlorobenzyl)oxy]phenyl}methanol

Database IDs

• CAS Number: 400825-70-9
• MDL Number: MFCD02091003
• PubChem SID: 162045049
• PubChem CID: 2763433

CALCULATED PROPERTIES

• Acid pKa: 15.019679
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9807873
• LogD (pH = 7.4): 3.9807873
• Log P: 3.9807873
• Molar Refractivity: 73.5593 cm^3
• Polarizability: 28.64145 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113 °C; 111-113°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%