-
Name
2,3-Dihydro-1,4-benzodioxine-5-carboxylic acid
- EINECS 224-670-0
- CAS No. 4442-53-9
- Article Data10
- CAS DataBase
- Density 1.376 g/cm3
- Solubility
- Melting Point 90-94 °C(lit.)
- Formula C9H8O4
- Boiling Point 334.1 °C at 760 mmHg
- Molecular Weight 180.16
- Flash Point 139.3 °C
- Transport Information
- Appearance white to light yellow crystal powder
- Safety 26-36-37/39-36/37/38
- Risk Codes 36/37/38
-
Molecular Structure
-
Hazard Symbols
Xi
- Synonyms 1,4-Benzodioxan-5-carboxylicacid (8CI);1,4-Benzodioxane-5-carboxylic acid;2,3-Dihydro-1,4-benzodioxin-5-carboxylic acid;2,3-Dihydrobenzo[1,4]dioxine-5-carboxylic acid;
- PSA 55.76000
- LogP 1.15600
Synthetic route
-
-
4442-53-9
2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
| Conditions | Yield |
|---|---|
| Stage #1: 2,3-dihydro-benzo[1,4]dioxine-5-carboxylic acid methyl ester With sodium hydroxide In water for 3h; Reflux; Stage #2: With hydrogenchloride In water | 97% |
| With sodium hydroxide for 2h; Reflux; | 95% |
| With methanol; sodium hydroxide In tetrahydrofuran; water at 75℃; for 2h; | |
| With lithium hydroxide In water at 20℃; |
-
A
-
4442-53-9
2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
| Conditions | Yield |
|---|---|
| With bromine; acetic acid at 60 - 70℃; for 18h; | A 30% B 32.6% |
-
-
303-38-8
2,3-Dihydroxybenzoic acid
-
-
106-93-4
ethylene dibromide
-
-
4442-53-9
2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
| Conditions | Yield |
|---|---|
| With potassium hydroxide unter Ausschluss von Sauerstoff; | |
| With potassium carbonate In N,N-dimethyl-formamide |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: potassium carbonate / N,N-dimethyl-formamide / 5 h / Reflux 2: sodium hydroxide / water / 3 h / Reflux View Scheme | |
| Multi-step reaction with 2 steps 1: potassium carbonate / acetone / 70 °C / Inert atmosphere 2: methanol; sodium hydroxide / water; tetrahydrofuran / 2 h / 75 °C View Scheme | |
| Multi-step reaction with 2 steps 1.1: caesium carbonate / N,N-dimethyl-formamide / 0.5 h / 20 °C 1.2: 4 h / 80 °C 2.1: sodium hydroxide / 2 h / Reflux View Scheme | |
| Multi-step reaction with 2 steps 1: potassium carbonate / N,N-dimethyl-formamide / 12 h / Reflux 2: lithium hydroxide / water / 20 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: sulfuric acid / 10 h / Reflux 2: potassium carbonate / N,N-dimethyl-formamide / 5 h / Reflux 3: sodium hydroxide / water / 3 h / Reflux View Scheme | |
| Multi-step reaction with 3 steps 1: sulfuric acid / 8 h / 90 °C 2: potassium carbonate / acetone / 70 °C / Inert atmosphere 3: methanol; sodium hydroxide / water; tetrahydrofuran / 2 h / 75 °C View Scheme | |
| Multi-step reaction with 3 steps 1.1: sulfuric acid / 8 h / Reflux 2.1: caesium carbonate / N,N-dimethyl-formamide / 0.5 h / 20 °C 2.2: 4 h / 80 °C 3.1: sodium hydroxide / 2 h / Reflux View Scheme | |
| Multi-step reaction with 3 steps 1: sulfuric acid / 12 h / 5 °C / Reflux 2: potassium carbonate / N,N-dimethyl-formamide / 12 h / Reflux 3: lithium hydroxide / water / 20 °C View Scheme |
2,3-Dihydro-1,4-benzodioxine-5-carboxylic acid Chemical Properties
IUPAC Name: 2,3-dihydro-1,4-benzodioxine-8-carboxylic acid
Empirical Formula: C9H8O4
Molecular Weight: 180.1574g/mol
EINECS: 224-670-0
Structure of 1,4-Benzodioxin-5-carboxylicacid, 2,3-dihydro- (CAS NO.4442-53-9):
Index of Refraction: 1.586
Molar Refractivity: 43.95 cm3
Molar Volume: 130.8 cm3
Polarizability: 17.42×10-24cm3
Surface Tension: 60.3 dyne/cm
Density: 1.376 g/cm3
Flash Point: 139.3 °C
Enthalpy of Vaporization: 60.91 kJ/mol
Melting Point: 90-94 °C(lit.)
Boiling Point: 334.1 °C at 760 mmHg
Vapour Pressure: 5.16E-05 mmHg at 25°C
Physical Appearance: white to light yellow crystal powder
Product Categories: Acids and Derivatives;Heterocycles;Benzodiozoles, Benzodioxines & Benzodioxepines;Carboxylic Acids;Acids & Esters;Miscellaneous Compounds;Benzodiozoles, Benzodioxines & Benzodioxepines;Carboxylic Acids;BenzodioxanesHeterocyclic Building Blocks;Building Blocks;Heterocyclic Building Blocks;O-Containing;Others
Canonical SMILES: C1COC2=C(C=CC=C2O1)C(=O)O
InChI: InChI=1S/C9H8O4/c10-9(11)6-2-1-3-7-8(6)13-5-4-12-7/h1-3H,4-5H2,(H,10,11)
InChIKey: VCLSWKVAHAJSFL-UHFFFAOYSA-N
2,3-Dihydro-1,4-benzodioxine-5-carboxylic acid Safety Profile
Hazard Codes: 
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-37/39-36/37/38
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.
S38:In case of insufficient ventilation, wear suitable respiratory equipment.
WGK Germany: 3
Hazard Note: Irritant
2,3-Dihydro-1,4-benzodioxine-5-carboxylic acid Specification
1,4-Benzodioxin-5-carboxylicacid, 2,3-dihydro- , its cas register number is 4442-53-9. It also can be called 2,3-Dihydro-1,4-benzodioxine-5-carboxylic acid ; 1,4-Benzodioxan-5-carboxylic acid . 1,4-Benzodioxin-5-carboxylicacid, 2,3-dihydro- (CAS NO.4442-53-9) is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
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