CAS No.6296-53-3,Acetamide,N-(1,3-dihydro-1,3-dioxo-4-isobenzofuranyl)- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	6296-53-3
Name:	Acetamide,N-(1,3-dihydro-1,3-dioxo-4-isobenzofuranyl)-

Formula:	C₁₀H₇NO₄
Molecular Weight:	205.17
Synonyms:	Phthalicanhydride, 3-acetamido- (6CI,8CI);3-Acetamidophthalic anhydride;3-Acetylaminophthalic anhydride;NSC 16261;NSC 17048;AC1L5EJ7;AC1Q6H8C;n-(1,3-Dioxo-1,3-dihydro-2-benzofuran-4-yl)acetamide;AKOS002687661;N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;
EINECS:	808-040-8
Density:	1.512 g/cm³
Melting Point:	185-186℃
Boiling Point:	489.1 °C at 760 mmHg
Flash Point:	249.6 °C
PSA:	72.47000
LogP:	1.02860

Synthetic route

: 3-aminophthalic acid

: 108-24-7
acetic anhydride

: 6296-53-3
3-acetylaminophthalic anhydride

Conditions

Conditions	Yield
In Isopropyl acetate at 75 - 95℃; Temperature; Large scale;	88.6%

: 603-11-2
3-nitrophthalic acid

: 108-24-7
acetic anhydride

: 6296-53-3
3-acetylaminophthalic anhydride

Conditions

Conditions	Yield
With palladium 10% on activated carbon; hydrogen at 80 - 115℃; under 7500.75 Torr; Temperature; Autoclave;	83%

: 5434-20-8
3-aminophthalic acid

: 108-24-7
acetic anhydride

: 6296-53-3
3-acetylaminophthalic anhydride

Conditions

Conditions	Yield
for 4h; Concentration; Temperature; Reflux;	78.5%
at 0 - 5℃; for 4h; Heating / reflux;	61%
for 3h; Reflux;	61%

: 641-70-3
3-nitrophthalic acid anhydride

: 6296-53-3
3-acetylaminophthalic anhydride

Conditions

Conditions	Yield
With acetic anhydride; palladium Hydrogenation;

3-amino-phthalic acid-hydrochloride: 3-amino-phthalic acid-hydrochloride

: 6296-53-3
3-acetylaminophthalic anhydride

Conditions

Conditions	Yield
With acetic anhydride

: 108-24-7
acetic anhydride

<3-amino-phthalic acid >-anhydride: <3-amino-phthalic acid >-anhydride

: 6296-53-3
3-acetylaminophthalic anhydride

: 108-24-7
acetic anhydride

zinc-acetat-<3-amino phthalate>: zinc-acetat-<3-amino phthalate>

: 6296-53-3
3-acetylaminophthalic anhydride

: 603-11-2
3-nitrophthalic acid

: 6296-53-3
3-acetylaminophthalic anhydride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: tin dichloride; hydrochloric acid View Scheme
Multi-step reaction with 2 steps 1: hydrogen / palladium-carbon / ethanol 2: acetic anhydride View Scheme
Multi-step reaction with 2 steps 1: palladium 10% on activated carbon; hydrogen / ethanol / 13 h / 2585.81 - 2844.39 Torr / Inert atmosphere 2: 3 h / Reflux View Scheme

: 5434-20-8
3-aminophthalic acid

: 6296-53-3
3-acetylaminophthalic anhydride

Conditions

Conditions	Yield
With acetic anhydride
With acetic anhydride
With acetic anhydride
With acetic anhydride
Multi-step reaction with 2 steps 1: hydrogenchloride / water / 15 h / 25 °C 2: water / 15 h / 100 °C View Scheme

: 108-24-7
acetic anhydride

: 6946-22-1
3-aminophthalic acid hydrochloride

: 6296-53-3
3-acetylaminophthalic anhydride

Conditions

Conditions	Yield
In water at 100℃; for 15h;	94 g
at 110℃; for 2h;	45 g
at 80 - 140℃; for 3h;

Raw Materials

108-24-7

641-70-3

5434-20-8

603-11-2

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Specification

The Acetamide,N-(1,3-dihydro-1,3-dioxo-4-isobenzofuranyl)- with CAS registry number of 6296-53-3 is also known as 3-Acetylaminophthalic anhydride. The IUPAC name is N-(1,3-Dioxo-2-benzofuran-4-yl)acetamide. In addition, the formula is C₁₀H₇NO₄ and the molecular weight is 205.17.

Physical properties about Acetamide,N-(1,3-dihydro-1,3-dioxo-4-isobenzofuranyl)- are: (1)ACD/LogP: 0.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.46; (4)ACD/LogD (pH 7.4): 0.46; (5)ACD/BCF (pH 5.5): 1.33; (6)ACD/BCF (pH 7.4): 1.33; (7)ACD/KOC (pH 5.5): 42.61; (8)ACD/KOC (pH 7.4): 42.61; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 63.68Å²; (13)Index of Refraction: 1.657; (14)Molar Refractivity: 49.95 cm³; (15)Molar Volume: 135.6 cm³; (16)Polarizability: 19.8×10^-24cm³; (17)Surface Tension: 71.8 dyne/cm; (18)Density: 1.512 g/cm³; (19)Flash Point: 249.6 °C; (20)Enthalpy of Vaporization: 75.53 kJ/mol; (21)Boiling Point: 489.1 °C at 760 mmHg; (22)Vapour Pressure: 1.03E-09 mmHg at 25 °C

You can still convert the following datas into molecular structure:
1. SMILES: O=C1OC(=O)c2c1cccc2NC(=O)C
2. InChI: InChI=1/C10H7NO4/c1-5(12)11-7-4-2-3-6-8(7)10(14)15-9(6)13/h2-4H,1H3,(H,11,12)
3. InChIKey: PAUAJOABXCGLCN-UHFFFAOYAP
4. Std. InChI: InChI=1S/C10H7NO4/c1-5(12)11-7-4-2-3-6-8(7)10(14)15-9(6)13/h2-4H,1H3,(H,11,12)
5. Std. InChIKey: PAUAJOABXCGLCN-UHFFFAOYSA-N