4-hydroxyphenyl benzoate

• ChemBase ID: 179998
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: C(=O)(c1ccccc1)Oc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C13H10O3/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-9,14H
• InChIKey: JFAXJRJMFOACBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxyphenyl benzoate
• IUPAC Traditional name: 4-hydroxyphenyl benzoate
• Synonyms: 4-Hydroxyphenyl benzoate; Benzoic acid 4-hydroxyphenyl ester; Hydroquinone monobenzoate; 4-Hydroxyphenyl benzoate; 4- 羟基苯基苯甲酸酯

Database IDs

• CAS Number: 2444-19-1
• EC Number: 219-479-4
• MDL Number: MFCD00053304
• Beilstein Number: 2050596
• PubChem SID: 164235908
• PubChem CID: 75549

CALCULATED PROPERTIES

• Molar Refractivity: 59.8418 cm^3
• Polarizability: 23.079021 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.466255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3310692
• LogD (pH = 7.4): 3.327425
• Log P: 3.331116

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C; 164-167°C
• Hydrophobicity(logP): 3.133

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%