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4091-99-0

Basic Information
CAS No.: 4091-99-0
Name: Benzoic acid,2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-
Molecular Structure:
Molecular Structure of 4091-99-0 (Benzoic acid,2-[3,6-bis(acetyloxy)-2,7-dichloro-9H-xanthen-9-yl]-)
Formula: C24H16 Cl2 O7
Molecular Weight: 487.293
Synonyms: Benzoicacid, o-(2,7-dichloro-3,6-dihydroxyxanthen-9-yl)-, diacetate (7CI,8CI);2',7'-Dichlorodihydrofluorescein diacetate;2',7'-Dichlorofluorescin diacetate;H2DCFDA;2-(2,7-dichloro-3,6-diacetyloxy-9h-xanthen-9-yl)-benzoic acid;
EINECS: 685-843-8
Density: 1.463g/cm3
Melting Point: 209-210 °C(lit.)
Boiling Point: 593.5 °C at 760 mmHg
Flash Point: 312.7 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: Xi
Risk Codes: 36/37/38
Safety:
Safety Statements 22-24/25
WGK Germany 3
10-21
Transport Information: N/A
PSA: 99.13000
LogP: 5.82810
Synthetic route
2044-85-1

2',7'-dichlorodihydrofluorescein diacetate

4091-99-0

2-(3,6-diacetyloxy-2,7-dichloro-9H-xanthen-9-yl)benzoic acid

Conditions
ConditionsYield
With palladium 10% on activated carbon; hydrogen In ethyl acetate at 20℃; under 760.051 Torr; for 18h;
4091-99-0

2-(3,6-diacetyloxy-2,7-dichloro-9H-xanthen-9-yl)benzoic acid

107-19-7

propargyl alcohol

Conditions
ConditionsYield
With dmap; dicyclohexyl-carbodiimide In dichloromethane at 20℃; for 1h;61%
4091-99-0

2-(3,6-diacetyloxy-2,7-dichloro-9H-xanthen-9-yl)benzoic acid

2,7-dichlorofluorescein

2,7-dichlorofluorescein

Conditions
ConditionsYield
With dihydrogen peroxide; horseradish peroxidase In water
Multi-step reaction with 2 steps
1: sodium hydroxide / ethanol / 0.5 h / 20 °C
2: 3-(N-morpholino)propanesulfonic acid; cysteamine; air / CuSO4; 1,10-phenanthroline / 25 °C / pH 7
View Scheme
With Ac-IHIHIQI-CONH2; water; copper(II) ion pH=8; Kinetics; Reagent/catalyst;
Multi-step reaction with 2 steps
1: sodium hydroxide / ethanol
2: C35H29CuN3O4 / ethanol; aq. phosphate buffer / pH 7.4
View Scheme
4091-99-0

2-(3,6-diacetyloxy-2,7-dichloro-9H-xanthen-9-yl)benzoic acid

106070-31-9

2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid

Conditions
ConditionsYield
With sodium hydroxide In ethanol at 20℃; for 0.5h;
With sodium hydroxide for 0.5h; cooling;
With sodium hydroxide In ethanol at 20℃; for 0.5h; Darkness;
4091-99-0

2-(3,6-diacetyloxy-2,7-dichloro-9H-xanthen-9-yl)benzoic acid

76-54-0

2',7'-dichlorofluorescein

Conditions
ConditionsYield
With hemin; d(ATTGTGCGTCATCCCTTACGTCAGTGGAG), screened from Cauliflower mosaic virus (CaMV) 35S promoter; d(CTCCACTGACGTAATGGGTAGGG); d(GGGTTGGGCGGATGACGCACAAT); potassium chloride; ammonium acetate In water at 20℃; for 0.166667h; pH=7; aq. buffer;
With water; oxygen Irradiation;
4091-99-0

2-(3,6-diacetyloxy-2,7-dichloro-9H-xanthen-9-yl)benzoic acid

C29H22Cl2O7

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: dicyclohexyl-carbodiimide; dmap / dichloromethane / 18 h / 20 °C / Inert atmosphere
2: ammonium bicarbonate / tetrahydrofuran; methanol; water / 18 h / 20 °C / Inert atmosphere; Darkness
View Scheme
4091-99-0

2-(3,6-diacetyloxy-2,7-dichloro-9H-xanthen-9-yl)benzoic acid

C35H30Cl2O7

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: dicyclohexyl-carbodiimide; dmap / dichloromethane / 18 h / 20 °C / Inert atmosphere
2: ammonium bicarbonate / tetrahydrofuran; methanol; water / 18 h / 20 °C / Inert atmosphere; Darkness
3: tetra(n-butyl)ammonium hydrogensulfate; potassium carbonate / dichloromethane; water / 18 h / 20 °C / Inert atmosphere; Darkness
View Scheme
4091-99-0

2-(3,6-diacetyloxy-2,7-dichloro-9H-xanthen-9-yl)benzoic acid

C26H18Cl2O5

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: dicyclohexyl-carbodiimide; dmap / dichloromethane / 18 h / 20 °C / Inert atmosphere
2: ammonium bicarbonate / tetrahydrofuran; methanol; water / 18 h / 20 °C / Inert atmosphere; Darkness
3: tetra(n-butyl)ammonium hydrogensulfate; potassium carbonate / dichloromethane; water / 18 h / 20 °C / Inert atmosphere; Darkness
4: 2,3-dicyano-5,6-dichloro-p-benzoquinone / dichloromethane; water / 18 h / 20 °C / Inert atmosphere; Darkness
View Scheme
7314-44-5

2,4-dimethoxylbenzyl alcohol

4091-99-0

2-(3,6-diacetyloxy-2,7-dichloro-9H-xanthen-9-yl)benzoic acid

C33H26Cl2O9

Conditions
ConditionsYield
With dmap; dicyclohexyl-carbodiimide In dichloromethane at 20℃; for 18h; Inert atmosphere;149.4 mg
4091-99-0

2-(3,6-diacetyloxy-2,7-dichloro-9H-xanthen-9-yl)benzoic acid

C50H45Cl3N6O12S

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: dicyclohexyl-carbodiimide; dmap / dichloromethane / 1 h / 20 °C
2: copper(II) sulfate; tris[(1-benzyl-1H-1,2,3-triazol-4yl)methyl]amine; sodium L-ascorbate / tetrahydrofuran; water; ethanol / 2 h / 20 °C
View Scheme
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Specification

The 2,7-Dichlorodihydrofluorescein diacetate with cas registry number of 4091-99-0, is also called Benzoicacid, o-(2,7-dichloro-3,6-dihydroxyxanthen-9-yl)-, diacetate (7CI,8CI) ; 2-(2,7-dichloro-3,6-diacetyloxy-9h-xanthen-9-yl)-benzoic acid .

Physical properties of 2,7-Dichlorodihydrofluorescein diacetate :(1)ACD/LogP: 4.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.91; (4)ACD/LogD (pH 7.4): 1.6; (5)ACD/BCF (pH 5.5): 37.67; (6)ACD/BCF (pH 7.4): 1.82; (7)ACD/KOC (pH 5.5): 153.06; (8)ACD/KOC (pH 7.4): 7.4; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 88.13 Å2; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 119.24 cm3; (15)Molar Volume: 332.9 cm3; (16)Polarizability: 47.27×10-24cm3; (17)Surface Tension: 58.6 dyne/cm; (18)Enthalpy of Vaporization: 93.05 kJ/mol; (19)Vapour Pressure: 6.24E-15 mmHg at 25°C .

When you are using this chemical, please be cautious about it as the following:  When use it, avoid contact with skin and eyes and do not breathe dust.

You can still convert the following datas into molecular structure: (1)SMILES:O=C(O)c1ccccc1C3c4c(Oc2c3cc(Cl)c(OC(=O)C)c2)cc(OC(=O)C)c(Cl)c4; (2)InChI:InChI=1/C24H16Cl2O7/c1-11(27)31-21-9-19-15(7-17(21)25)23(13-5-3-4-6-14(13)24(29)30)16-8-18(26)22(32-12(2)28)10-20(16)33-19/h3-10,23H,1-2H3,(H,29,30); (3)InChIKey:PXEZTIWVRVSYOK-UHFFFAOYAU; (4)Std. InChI:InChI=1S/C24H16Cl2O7/c1-11(27)31-21-9-19-15(7-17(21)25)23(13-5-3-4-6-14(13)24(29)30)16-8-18(26)22(32-12(2)28)10-20(16)33-19/h3-10,23H,1-2H3,(H,29,30); (5)Std. InChIKey:PXEZTIWVRVSYOK-UHFFFAOYSA-N .