CAS No.117570-53-3,5,6-Dimethylxantheonone-4-acetic acid Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	117570-53-3
Name:	5,6-Dimethylxantheonone-4-acetic acid
Article Data:	10

Formula:	C₁₇H₁₄O₄
Molecular Weight:	282.296
Synonyms:	5,6-Dimethyl-9-oxo-9H-xanthen-4-ylaceticacid;AS 1404;ASA 404;DMXAA;NSC 640488;Vadimezan;
Density:	1.321 g/cm³
Melting Point:	259-261 °C
Boiling Point:	520.9 °C at 760 mmHg
Flash Point:	197.1 °C
Hazard Symbols:	Xn, N
Risk Codes:	22-50/53
Safety:	60-61
Transport Information:	UN 3077 9/PG 3
PSA:	67.51000
LogP:	3.19010

Synthetic route

: 1021381-69-0
2-(7-bromo-5,6-dimethyl-9-oxo-9H-xanthene-4-yl) acetic acid

: 117570-53-3
vadimezan

Conditions

Conditions	Yield
With palladium on activated charcoal; hydrogen	99%
With palladium on activated charcoal; hydrogen In methanol under 760.051 Torr;	85%

: 117570-93-1
2-<2-(carboxymethyl)phenoxy>-3,4-dimethylbenzoic acid

: 117570-53-3
vadimezan

Conditions

Conditions	Yield
With sulfuric acid In water at 80℃; for 0.166667h;	95%
With sulfuric acid In water at 80℃; for 0.166667h;	70%
With sulfuric acid In water for 2h; Heating;	64.4%

: 3,4-dimethyl-2-nitrobenzaldehyde

: 614-75-5
2-Hydroxyphenylacetic acid

: 117570-53-3
vadimezan

Conditions

Conditions	Yield
With potassium phosphate; triphenylphosphine; copper dichloride In toluene at 110℃; for 24h; Reagent/catalyst;	83%

: 1415114-04-3
ethyl 2-(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetate

: 117570-53-3
vadimezan

Conditions

Conditions	Yield
With water; sodium hydroxide In methanol at 40℃; Darkness;	75%
Stage #1: ethyl 2-(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetate With water; sodium hydroxide at 40℃; Darkness; Stage #2: With acetic acid In water Darkness;

: 117571-22-9
(2-hydroxyphenyl)acetic acid disodium salt

: 117570-53-3
vadimezan

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 71 percent / tris[2-(2-methoxyethoxy)ethyl]amine; CuCl / dimethylformamide / 4 h / 85 °C 2: 87 g / H2SO4 / H2O / 0.92 h / 90 °C View Scheme

: potassium; 2-iodo-3,4-dimethyl-benzoate

: 117570-53-3
vadimezan

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 71 percent / tris[2-(2-methoxyethoxy)ethyl]amine; CuCl / dimethylformamide / 4 h / 85 °C 2: 87 g / H2SO4 / H2O / 0.92 h / 90 °C View Scheme

: 20205-43-0
6,7-dimethylisatin

: 117570-53-3
vadimezan

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 65 percent / KOH, KCl, 27percent H2O2 / 20 °C 2: 1.) concd. H2SO4, NaNO2, 2.) KI / 1.) water, 10 deg C, 2.) 100 deg C 3: 63 percent / tris<2-(2-methoxyethoxy)ethyl>amine (TDA-1), CuCl / dimethylsulfoxide / 12 h / 95 °C 4: 70 percent / concd. H2SO4 / H2O / 0.17 h / 80 °C View Scheme

: 6579-44-8
2,3-dimethyl-α-isonitrosoacetanilide

: 117570-53-3
vadimezan

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 65 percent / CH3SO3H / 70 - 80 °C 2: 65 percent / KOH, KCl, 27percent H2O2 / 20 °C 3: 1.) concd. H2SO4, NaNO2, 2.) KI / 1.) water, 10 deg C, 2.) 100 deg C 4: 63 percent / tris<2-(2-methoxyethoxy)ethyl>amine (TDA-1), CuCl / dimethylsulfoxide / 12 h / 95 °C 5: 70 percent / concd. H2SO4 / H2O / 0.17 h / 80 °C View Scheme

: 50419-58-4
2-amino-3,4-dimethylbenzoic acid

: 117570-53-3
vadimezan

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 1.) concd. H2SO4, NaNO2, 2.) KI / 1.) water, 10 deg C, 2.) 100 deg C 2: 63 percent / tris<2-(2-methoxyethoxy)ethyl>amine (TDA-1), CuCl / dimethylsulfoxide / 12 h / 95 °C 3: 70 percent / concd. H2SO4 / H2O / 0.17 h / 80 °C View Scheme

: 129833-31-4
3,4-dimethyl-2-iodobenzoic acid

: 117570-53-3
vadimezan

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 63 percent / tris<2-(2-methoxyethoxy)ethyl>amine (TDA-1), CuCl / dimethylsulfoxide / 12 h / 95 °C 2: 70 percent / concd. H2SO4 / H2O / 0.17 h / 80 °C View Scheme

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Chemistry

The Molecular Structure of 5,6-Dimethylxantheonone-4-acetic acid (CAS NO.117570-53-3) is

Cas Register Number: 117570-53-3
IUPAC Name: 2-(5,6-Dimethyl-9-oxoxanthen-4-yl)acetic acid
Synonyms: 5,6-Dimethyl xanthenone acetic acid ; 5,6-Dimethyl-9-oxo-9H-xanthene-4-acetic acid ; 5,6-Dimethylxanthenone-4-acetic acid ; 5,6-MeXAA ; Dimethyloxoxanthene acetic acid ; Vadimezan ; 9H-Xanthene-4-acetic acid, 5,6-dimethyl-9-oxo- ; 5,6-Dimethylxanthenoneacetic acid
Molecular Formula: C₁₇H₁₄O₄
Molecular Weight: 282.290660 g/mol
Classification Code: Antineoplastic Agents
H bond acceptors: 4
H bond donors: 1
#Freely Rotating Bonds: 2
Polar Surface Area: 52.6 Å²
Index of Refraction: 1.633
Molar Refractivity: 76.29 cm³
Molar Volume: 213.6 cm³
Surface Tension: 57 dyne/cm
Density: 1.321 g/cm³
Flash Point: 197.1 °C
Enthalpy of Vaporization: 83.59 kJ/mol
Boiling Point: 520.9 °C at 760 mmHg
Vapour Pressure of 5,6-Dimethylxantheonone-4-acetic acid (CAS NO.117570-53-3): 1.12E-11 mmHg at 25°C

Safety Profile

Hazard Codes: Harmful Xn, Dangerous N
Risk Statements: 22-50/53
R22:Harmful if swallowed.
R50/53:Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: 60-61
S60:This material and its container must be disposed of as hazardous waste.
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
RIDADR: UN 3077 9/PG 3
WGK Germany: 3
RTECS: ZD5536200