bis(4-chlorophenyl)methanol

• ChemBase ID: 81291
• Molecular Formular: C13H10Cl2O
• Molecular Mass: 253.1239
• Monoisotopic Mass: 252.0108703
• SMILES: Clc1ccc(cc1)C(c1ccc(cc1)Cl)O
• Canonical SMILES: OC(c1ccc(cc1)Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H10Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13,16H
• InChIKey: PHUYGURFBULKPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-chlorophenyl)methanol
• IUPAC Traditional name: bis(4-chlorophenyl)methanol
• Synonyms: Bis(4-chlorophenyl)methanol; 4,4'-Dichlorobenzhydrol; 4,4′-Dichlorobenzhydrol; Bis(4-chlorophenyl)methanol; Bis(4-chlorophenyl) carbinol; 4,4'-Dichlorodiphenylmethanol; 4,4'-Dichlorobenzhydrol; 4,4'-二氯二苯甲醇

Database IDs

• CAS Number: 90-97-1
• EC Number: 202-029-6
• MDL Number: MFCD00000629
• Beilstein Number: 1878717
• PubChem SID: 24847134; 162068410
• PubChem CID: 7033

CALCULATED PROPERTIES

• Acid pKa: 13.667347
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1982255
• LogD (pH = 7.4): 4.1982255
• Log P: 4.1982255
• Molar Refractivity: 66.7663 cm^3
• Polarizability: 26.096092 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-93°C; 91-93°C; 93-95 °C(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: (ClC6H4)2CHOH