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Cas Database |
| Name |
5-Carboxyphthalide |
EINECS | 225-343-5 |
| CAS No. | 4792-29-4 | Density | 1.502 |
| PSA | 63.60000 | LogP | 1.05520 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C9H6 O4 | Boiling Point | 481.1 °C at 760 mmHg |
| Molecular Weight | 178.144 | Flash Point | 206.3 °C |
| Transport Information | N/A | Appearance | White to off white odorless powder |
| Safety | Risk Codes | 22 | |
| Molecular Structure |
|
Hazard Symbols | Xi,Xn |
| Synonyms |
5-Phthalancarboxylicacid, 1-oxo- (8CI); 1,4-Benzenedicarboxylic acid, (hydroxymethyl)-, g-lactone; 5-Carboxyphthalide;Phthalide-5-carboxylic acid |
Article Data | 12 |
5-Carboxyphthalide Synthetic route
| Conditions | Yield |
|---|---|
| With sulfuric acid; paraformaldehyde In water | 82% |
| With hydrogenchloride; sodium hydroxide; sulfur trioxide In 1,3,5-Trioxan; water | |
| With hydrogenchloride; sodium hydroxide; sulfur trioxide In 1,3,5-Trioxan; water |
| Conditions | Yield |
|---|---|
| With sulfuric acid; sulfur trioxide at 100 - 150℃; for 5 - 6h; | 76.4% |
| Conditions | Yield |
|---|---|
| at 27 - 130℃; for 3h; Product distribution / selectivity; Industry scale; Neat (no solvent); | 60% |
- 85118-25-8
1-oxo-1,3-dihydroisobenzofuran-5-carboxamide
- 4792-29-4
5-carboxyphtalide
| Conditions | Yield |
|---|---|
| With sodium hydroxide anschliessend Ansaeuern; |
- 23405-34-7
hydroxymethyl-terephthalic acid
- 4792-29-4
5-carboxyphtalide
| Conditions | Yield |
|---|---|
| at 110℃; |
- 69526-90-5
2-formyl-4-carboxybenzoic acid
- 4792-29-4
5-carboxyphtalide
| Conditions | Yield |
|---|---|
| With sodium hydroxide |
- 4792-29-4
5-carboxyphtalide
| Conditions | Yield |
|---|---|
| at 240℃; |
- 65399-05-5
5-amino-3H-isobenzofuran-1-one
- 4792-29-4
5-carboxyphtalide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: copper (II)-sulfate; potassium cyanide / ueber eine wss. Diazoniumsalz-Loesung 2: aqueous sulfuric acid 3: aq. NaOH solution / anschliessend Ansaeuern View Scheme |
- 82104-74-3
1-oxo-1,3-dihydro-isobenzofuran-5-carbonitrile
- 4792-29-4
5-carboxyphtalide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: aqueous sulfuric acid 2: aq. NaOH solution / anschliessend Ansaeuern View Scheme | |
| With sulfuric acid In water Reflux; |
- 4792-29-4
5-carboxyphtalide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: calcium carbonate; water 2: NaOH-solution View Scheme |
5-Carboxyphthalide Chemical Properties
IUPAC Name: 1-Oxo-3H-2-benzofuran-5-carboxylic acid
Synonyms of 5-Carboxyphthalide (CAS NO.4792-29-4): Phthalide-5-carboxylic acid ; 1,3-Dihydro-1-oxo-5-isobenzofurancarboxylic acid ; 1-Oxo-5-phthalancarboxylic acid
CAS NO: 4792-29-4
Molecular Formula: C9H6O4
Molecular Weight: 178.14
Molecular Structure: 
EINECS: 225-343-5
H bond acceptors: 4
H bond donors: 1
Freely Rotating Bonds: 1
Polar Surface Area: 52.6 Å2
Index of Refraction: 1.635
Molar Refractivity: 42.48 cm3
Molar Volume: 118.5 cm3
Surface Tension: 66.3 dyne/cm
Density: 1.502 g/cm3
Flash Point: 206.3 °C
Enthalpy of Vaporization: 78.55 kJ/mol
Boiling Point: 481.1 °C at 760 mmHg
Vapour Pressure: 4.57E-10 mmHg at 25°C
SMILES: O=C(O)c1ccc2C(=O)OCc2c1
InChI: InChI=1/C9H6O4/c10-8(11)5-1-2-7-6(3-5)4-13-9(7)12/h1-3H,4H2,(H,10,11)
InChIKey: QTWUWCFGWYYRRL-UHFFFAOYAG
Std. InChI: InChI=1S/C9H6O4/c10-8(11)5-1-2-7-6(3-5)4-13-9(7)12/h1-3H,4H2,(H,10,11)
Std. InChIKey: QTWUWCFGWYYRRL-UHFFFAOYSA-N
Product Categories of 5-Carboxyphthalide (CAS NO.4792-29-4): blocks;Carboxes
5-Carboxyphthalide Safety Profile
Hazard Codes: 
Xi
Hazard Note: Irritant
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