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| CAS No.: | 641-70-3 |
|---|---|
| Name: | 3-Nitrophthalic anhydride |
| Molecular Structure: | |
|
|
|
| Formula: | C8H3NO5 |
| Molecular Weight: | 193.116 |
| Synonyms: | 1,3-Isobenzofurandione, 4-nitro-;Phthalic anhydride, 3-nitro-;4-Nitro-isobenzofuran-1,3-dione;Phthalic anhydride, 3-nitro- (8CI);4-nitroisobenzofuran-1,3-dione; |
| EINECS: | 211-373-6 |
| Density: | 1.687 g/cm3 |
| Melting Point: | 163-165 °C(lit.) |
| Boiling Point: | 411.8 °C at 760 mmHg |
| Flash Point: | 227.5 °C |
| Solubility: | may decompose with water |
| Appearance: | beige to yellow crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36-37/39 |
| PSA: | 89.19000 |
| LogP: | 1.42860 |
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| Conditions | Yield |
|---|---|
| With thionyl chloride; N,N-dimethyl-formamide In cyclohexane at 5 - 10℃; for 3.83333h; Time; Reagent/catalyst; Solvent; Temperature; Vilsmeier Reaction; Reflux; | 98.9% |
| With acetic anhydride for 2h; Reflux; | 95% |
| With acetic anhydride for 2h; Reflux; | 95.8% |
| Conditions | Yield |
|---|---|
| nitration reaction; | 77% |
| Multi-step reaction with 2 steps 1: durch Nitrierung View Scheme | |
| Multi-step reaction with 2 steps 1: sulfuric acid; fuming nitric acid 2: durch Erhitzen auf 230grad, oder durch Sublimation bei ca. 160-170grad View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: nitric acid 2: durch Erhitzen auf 230grad, oder durch Sublimation bei ca. 160-170grad View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: durch Nitrierung View Scheme | |
| Multi-step reaction with 2 steps 1: nitric acid; sulfuric acid / 80 - 110 °C 2: acetic anhydride / Reflux View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: acetic acid; CrO3 2: durch Erhitzen auf 230grad, oder durch Sublimation bei ca. 160-170grad View Scheme |
| Conditions | Yield |
|---|---|
| at 115 - 120℃; for 3h; |
- 641-70-3
3-nitrophthalic acid anhydride
- 17395-99-2
3-aminophthalic anhydride
| Conditions | Yield |
|---|---|
| With palladium on activated carbon; hydrogen; magnesium sulfate In ethyl acetate under 760.051 Torr; for 18h; | 100% |
| With palladium 10% on activated carbon; hydrogen In tetrahydrofuran under 15001.5 Torr; for 18h; | 13% |
| With nickel; magnesium sulfate; acetone Hydrogenation; | |
| With hydrogen; magnesium sulfate at 50℃; under 3102.97 Torr; | |
| With hydrogen; magnesium sulfate In acetone at 50℃; under 3102.97 Torr; |
| Conditions | Yield |
|---|---|
| With acetic acid for 3h; Reflux; | 100% |
- 641-70-3
3-nitrophthalic acid anhydride
- 14802-10-9
4-[2-(4-methoxyphenyl)ethyl]aniline
- 1259938-76-5
C23H18N2O5
| Conditions | Yield |
|---|---|
| With acetic acid for 3h; Reflux; | 100% |
- 641-70-3
3-nitrophthalic acid anhydride
- 19171-18-7
4-NT
| Conditions | Yield |
|---|---|
| With potassium acetate; acetic acid at 90℃; for 16h; | 99.5% |
| With sodium acetate In acetic acid at 130℃; for 48h; | 92% |
| Stage #1: 3-nitrophthalic acid anhydride; 3-amino-piperidine-2,6-dione hydrogen chloride With triethylamine In toluene for 8h; Reflux; Stage #2: With 1,1'-carbonyldiimidazole In toluene at 20 - 25℃; for 2h; | 84.2% |
| Stage #1: 3-amino-piperidine-2,6-dione hydrogen chloride With acetic acid at 25 - 35℃; Stage #2: 3-nitrophthalic acid anhydride at 25 - 35℃; Stage #3: With triethylamine at 25℃; Reflux; | 141.60 g |
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Chemistry
Molecule structure of 3-Nitrophthalic anhydride (CAS NO.641-70-3):
IUPAC Name: 4-Nitro-2-benzofuran-1,3-dione
Molecular Weight: 193.11312 g/mol
Molecular Formula: C8H3NO5
Density: 1.687 g/cm3
Melting Point: 163-165 °C(lit.)
Boiling Point: 411.8 °C at 760 mmHg
Flash Point: 227.5 °C
Index of Refraction: 1.659
Molar Refractivity: 42.22 cm3
Molar Volume: 114.4 cm3
Polarizability: 16.74×10-24 cm3
Surface Tension: 78.1 dyne/cm
Enthalpy of Vaporization: 66.43 kJ/mol
Vapour Pressure: 5.43E-07 mmHg at 25 °C
Storage Temp.: store at RT.
Water Solubility: may decompose
Sensitive Moisture: sensitive
XLogP3-AA: 1.1
H-Bond Acceptor: 5
Exact Mass: 193.001122
MonoIsotopic Mass: 193.001122
Topological Polar Surface Area: 86.5
Heavy Atom Count: 14
Canonical SMILES: C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)OC2=O
InChI: InChI=1S/C8H3NO5/c10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7/h1-3H
InChIKey: ROFZMKDROVBLNY-UHFFFAOYSA-N
EINECS: 211-373-6
Product Categories: Phthalic Acids, Esters and Derivatives; Dyes intermediates; Amines; Aromatics; Intermediates; Anhydride Monomers; Monomers; Polymer Science; Carbonyl Compounds; Carboxylic Acid Anhydrides; Organic Building Blocks
Uses
3-Nitrophthalic anhydride (CAS NO.641-70-3) is used an an intermediate for the synthesis of a benzimidazole PARP inhibitor I (succinate salt) (ABT-472).
Production
3-Nitrophthalic anhydride is maed by the 3-nitro-phthalic acid and hot acetic anhydride.
Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S37/39:Wear suitable gloves and eye/face protection.
WGK Germany: 3
F: 10-21
HS Code: 29173980
Specification
3-Nitrophthalic anhydride (CAS NO.641-70-3) is also named as AI3-03720 ; NSC 27006 ; NSC 4134 ; 1,3-Isobenzofurandione, 4-nitro- ; Phthalic anhydride, 3-nitro- (8CI) . 3-Nitrophthalic anhydride (CAS NO.641-70-3) is beige to yellow crystalline powder. It is soluble in acetone, hot alcohol and hot acetic acid, slightly soluble in benzene, insoluble in water.