4-(hydroxydiphenylmethyl)benzoic acid

• ChemBase ID: 152433
• Molecular Formular: C20H16O3
• Molecular Mass: 304.33924
• Monoisotopic Mass: 304.10994437
• SMILES: c1ccc(cc1)C(c1ccccc1)(c1ccc(cc1)C(=O)O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C20H16O3/c21-19(22)15-11-13-18(14-12-15)20(23,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,23H,(H,21,22)
• InChIKey: CPZWBWPALJLUBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxydiphenylmethyl)benzoic acid
• IUPAC Traditional name: 4-(hydroxydiphenylmethyl)benzoic acid
• Synonyms: 4-(α-Hydroxybenzhydryl)benzoic acid; α,α-Diphenyl-α-hydroxy-p-toluic acid; 4-(Diphenylhydroxymethyl)benzoic acid; 4-(α-羟基二苯甲基)苯甲酸; α,α-二苯基-α-羟基对甲苯酸; 4-(二苯基羟甲基)苯甲酸

Database IDs

• CAS Number: 19672-49-2
• MDL Number: MFCD01851481
• Beilstein Number: 2660895
• PubChem SID: 162246578; 24866946
• PubChem CID: 348961

CALCULATED PROPERTIES

• Acid pKa: 4.0603123
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.844291
• LogD (pH = 7.4): 1.1724976
• Log P: 4.295961
• Molar Refractivity: 90.5677 cm^3
• Polarizability: 34.288757 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210-215 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C20H16O3

DETAILS

Sigma Aldrich - 43081

Other Notes
Precursor of a new trityl linker. It is ideally suited for coupling with TentaGel1
Packaging
1 g in poly tube