3-(benzoyloxy)phenyl benzoate

• ChemBase ID: 111190
• Molecular Formular: C20H14O4
• Molecular Mass: 318.32276
• Monoisotopic Mass: 318.08920893
• SMILES: O=C(Oc1cc(OC(=O)c2ccccc2)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Oc1cccc(c1)OC(=O)c1ccccc1
• InChI: InChI=1S/C20H14O4/c21-19(15-8-3-1-4-9-15)23-17-12-7-13-18(14-17)24-20(22)16-10-5-2-6-11-16/h1-14H
• InChIKey: SUQGLJRNDJRARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzoyloxy)phenyl benzoate
• IUPAC Traditional name: 1,3-benzenediol, dibenzoate
• Synonyms: Resorcinol dibenzoate; 1,3-Dibenzoyloxybenzene; RESORCINOL DIBENZOATE; 1,3-二苯甲酰氧基苯

Database IDs

• CAS Number: 94-01-9
• EC Number: 202-294-8
• MDL Number: MFCD00016576
• Beilstein Number: 2059467
• PubChem SID: 162097043
• PubChem CID: 66742

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.296117
• LogD (pH = 7.4): 5.296117
• Log P: 5.296117
• Molar Refractivity: 89.6638 cm^3
• Polarizability: 34.626976 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 116-119°C
• Flash Point: 93°C(199°F)

Safety Information

• RTECS: VH0590000
• TSCA Listed: 是

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05218108

MP Biomedicals Rare Chemical collection