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Methanone,phenyl(2,4,6-trihydroxyphenyl)-

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Name

Methanone,phenyl(2,4,6-trihydroxyphenyl)-

EINECS 222-615-5
CAS No. 3555-86-0 Density 1.413 g/cm3
PSA 77.76000 LogP 2.03440
Solubility 3.1 mg/mL in water at 25 ºC Melting Point 170–171°C
Formula C13H10O4 Boiling Point 406.4 °C at 760 mmHg
Molecular Weight 230.22 Flash Point 213.7 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 3555-86-0 (PHLOROBENZOPHENONE) Hazard Symbols N/A
Synonyms

Benzophenone,2,4,6-trihydroxy- (6CI,7CI,8CI);2,4,6-Trihydroxybenzophenone;Phlorobenzophenone;Phenyl(2,4,6-trihydroxyphenyl)methanone;

Article Data 39

Methanone,phenyl(2,4,6-trihydroxyphenyl)- Synthetic route

3770-80-7

2,4,6-trimethoxybenzophenone

3555-86-0

2-benzoylphloroglucinol

Conditions
ConditionsYield
With boron tribromide In dichloromethane at -78 - 20℃; for 74h; Inert atmosphere; Schlenk technique;100%
With boron tribromide In dichloromethane at -78 - 20℃; for 20h;99%
With boron tribromide In dichloromethane at -78 - 20℃;99%
108-73-6

3,5-dihydroxyphenol

98-88-4

benzoyl chloride

3555-86-0

2-benzoylphloroglucinol

Conditions
ConditionsYield
With aluminum (III) chloride In nitrobenzene at 65℃; for 3h; Inert atmosphere;72%
With aluminum (III) chloride In nitrobenzene at 65℃; Friedel-Crafts Acylation;65.8%
Stage #1: 3,5-dihydroxyphenol With aluminum (III) chloride In carbon disulfide; nitrobenzene at 55℃; for 0.5h; Friedel-Crafts Acylation;
Stage #2: benzoyl chloride In carbon disulfide; nitrobenzene for 0.5h; Friedel-Crafts Acylation; Heating;
54%
3770-80-7

2,4,6-trimethoxybenzophenone

A

479-21-0

cotoin

B

3555-86-0

2-benzoylphloroglucinol

Conditions
ConditionsYield
Stage #1: 2,4,6-trimethoxybenzophenone With boron tribromide In dichloromethane at -78 - 20℃; for 48h; Inert atmosphere;
Stage #2: With water In dichloromethane at 0 - 20℃; for 1.3h;
A 4%
B 52%
108-73-6

3,5-dihydroxyphenol

14210-97-0

1,4-dibenzoyloxybenzene

A

2050-37-5

2,5-dihydroxybenzophenone

B

3555-86-0

2-benzoylphloroglucinol

Conditions
ConditionsYield
With boron trifluoride diethyl etherate In benzene for 0.5h; cross Fries reaction; microwave irradiation;A 50%
B 40%
108-73-6

3,5-dihydroxyphenol

93-99-2

benzoic acid phenyl ester

3555-86-0

2-benzoylphloroglucinol

Conditions
ConditionsYield
With boron trifluoride diethyl etherate In benzene for 3h; crossover Friess rearrangement; Heating;25%

2-(α-phenylimino-benzyl)-phloroglucinol

3555-86-0

2-benzoylphloroglucinol

Conditions
ConditionsYield
With hydrogenchloride
108-73-6

3,5-dihydroxyphenol

100-47-0

benzonitrile

3555-86-0

2-benzoylphloroglucinol

Conditions
ConditionsYield
With hydrogenchloride; diethyl ether; zinc(II) chloride Erhitzen des Reaktionsprodukts mit Wasser;
With diethyl ether
With hydrogenchloride; diethyl ether; zinc(II) chloride Man verwandelt das ausgeschiedene Ketimidhydrochlorid in das Sulfat und kocht dieses mit der 20-fachen Menge Wasser; Ausbeute 65prozent der Theorie;
15148-46-6

7-Phenyl-3,5,7-trioxoheptansaeuremethylester

3555-86-0

2-benzoylphloroglucinol

Conditions
ConditionsYield
With sodium hydroxide at -5℃;
20851-38-1

4-hydroxy-6-(2-oxo-2-phenylethyl)-2H-pyran-2-one

3555-86-0

2-benzoylphloroglucinol

Conditions
ConditionsYield
With lithium hydride

2,4,6-trihydroxy-benzophenone-imine; hydrochloride

3555-86-0

2-benzoylphloroglucinol

Conditions
ConditionsYield
With water for 1.5h; Heating;

Methanone,phenyl(2,4,6-trihydroxyphenyl)- Specification

The Methanone,phenyl(2,4,6-trihydroxyphenyl)-, with the CAS registry number 3555-86-0, is also known as 2,4,6-trihydroxybenzophenone. It belongs to the product category of Aromatic Benzophenones & Derivatives (substituted). Its EINECS number is 222-615-5. This chemical's molecular formula is C13H10O4 and molecular weight is 230.22. What's more, its systematic name is phenyl(2,4,6-trihydroxyphenyl)methanone.

Physical properties of Methanone,phenyl(2,4,6-trihydroxyphenyl)- are: (1)ACD/LogP: 3.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.48; (4)ACD/LogD (pH 7.4): 2.97; (5)ACD/BCF (pH 5.5): 259.39; (6)ACD/BCF (pH 7.4): 80.58; (7)ACD/KOC (pH 5.5): 1846.03; (8)ACD/KOC (pH 7.4): 573.46; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.682; (14)Molar Refractivity: 61.69 cm3; (15)Molar Volume: 162.8 cm3; (16)Surface Tension: 70.5 dyne/cm; (17)Density: 1.413 g/cm3; (18)Flash Point: 213.7 °C; (19)Enthalpy of Vaporization: 68.37 kJ/mol; (20)Boiling Point: 406.4 °C at 760 mmHg; (21)Vapour Pressure: 3.48E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by benzene-1,3,5-triol, 1,4-bis-benzoyloxy-benzene by microwave irradiation. This reaction will need reagent BF3-etherate and solvent benzene with the reaction time of 30 min. It's a reaction of cross Fries reaction. The yield is about 40%.

Uses of Methanone,phenyl(2,4,6-trihydroxyphenyl)-: it can be used to produce 1-(3-benzoyl-2,4,6-trihydroxy-phenyl)-ethanone. It will need reagent BF3. The yield is about 76%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1c(O)cc(O)cc1O)c2ccccc2
(2)InChI: InChI=1S/C13H10O4/c14-9-6-10(15)12(11(16)7-9)13(17)8-4-2-1-3-5-8/h1-7,14-16H
(3)InChIKey: CPEXFJVZFNYXGU-UHFFFAOYSA-N

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