2-(2-hydroxybenzoyl)phenol

• ChemBase ID: 149454
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: c1ccc(c(c1)C(=O)c1ccccc1O)O
• Canonical SMILES: Oc1ccccc1C(=O)c1ccccc1O
• InChI: InChI=1S/C13H10O3/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1-8,14-15H
• InChIKey: YIYBRXKMQFDHSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxybenzoyl)phenol
• IUPAC Traditional name: 2,2'-dihydroxybenzophenone
• Synonyms: 2,2′-Dihydroxybenzophenone; 2,2′-二羟基二苯甲酮

Database IDs

• CAS Number: 835-11-0
• EC Number: 212-639-4
• MDL Number: MFCD00002217
• PubChem SID: 162243619; 24893353
• PubChem CID: 70038

CALCULATED PROPERTIES

• Acid pKa: 7.8269315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.12344
• LogD (pH = 7.4): 3.9787169
• Log P: 4.1254683
• Molar Refractivity: 60.5953 cm^3
• Polarizability: 23.184706 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-62.5 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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%
• Linear Formula: (HOC6H4)2CO

DETAILS

Sigma Aldrich - D110205

Packaging
25 g in poly bottle
5 g in glass bottle