[4-(3,4-dichlorophenoxymethyl)phenyl]methanol

• ChemBase ID: 42887
• Molecular Formular: C14H12Cl2O2
• Molecular Mass: 283.14988
• Monoisotopic Mass: 282.02143498
• SMILES: c1(cc(OCc2ccc(cc2)CO)ccc1Cl)Cl
• Canonical SMILES: OCc1ccc(cc1)COc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H12Cl2O2/c15-13-6-5-12(7-14(13)16)18-9-11-3-1-10(8-17)2-4-11/h1-7,17H,8-9H2
• InChIKey: VZNPXLIWVIDMPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3,4-dichlorophenoxymethyl)phenyl]methanol
• IUPAC Traditional name: [4-(3,4-dichlorophenoxymethyl)phenyl]methanol
• Synonyms: {4-[(3,4-Dichlorophenoxy)methyl]phenyl}methanol

Database IDs

• CAS Number: 1017782-50-1
• MDL Number: MFCD09972212
• PubChem SID: 162047650
• PubChem CID: 25918939

CALCULATED PROPERTIES

• Acid pKa: 15.000382
• 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: 28.66234 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 97 °C; 96-97°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%