4-benzoyl-6-tert-butylbenzene-1,3-diol

• ChemBase ID: 148808
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: CC(C)(C)c1cc(c(cc1O)O)C(=O)c1ccccc1
• Canonical SMILES: Oc1cc(O)c(cc1C(=O)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C17H18O3/c1-17(2,3)13-9-12(14(18)10-15(13)19)16(20)11-7-5-4-6-8-11/h4-10,18-19H,1-3H3
• InChIKey: HSYUVRRTSSSDJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-6-tert-butylbenzene-1,3-diol
• IUPAC Traditional name: 4-benzoyl-6-tert-butylbenzene-1,3-diol
• Synonyms: 2,4-Dihydroxy-5-tert-butylbenzophenone; 5-叔-丁基-2,4-二羟基苯并苯基酮

Database IDs

• CAS Number: 4211-67-0
• MDL Number: MFCD01861910
• PubChem SID: 162242982; 24879301
• PubChem CID: 2733750

CALCULATED PROPERTIES

• Acid pKa: 8.20244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.0196695
• LogD (pH = 7.4): 4.9569283
• Log P: 5.0205245
• Molar Refractivity: 79.2612 cm^3
• Polarizability: 30.474829 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 145-148 °C(lit.)

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: 97%
• Linear Formula: C6H5COC6H2(OH)2C(CH3)3

DETAILS

Sigma Aldrich - 553050

Packaging
1 g in glass bottle