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Name	2,3-Dihydro-1,4-benzodioxine-5-carboxylic acid	EINECS	224-670-0
CAS No.	4442-53-9	Density	1.376 g/cm³
PSA	55.76000	LogP	1.15600
Solubility	N/A	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	N/A	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;	Article Data	10

2,3-Dihydro-1,4-benzodioxine-5-carboxylic acid Synthetic route

: 2,3-dihydro-benzo[1,4]dioxine-5-carboxylic acid methyl ester

: 4442-53-9
2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Conditions

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℃;

: 2,3-dihydro-benzo[1,4]dioxine-5-carboxylic acid methyl ester

A: 4442-53-9
2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

B: methyl 6,7-dibromo-2,3-dihydrobenzo[b][1,4]dioxine-5-carboxylate

Conditions

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

Conditions	Yield
With potassium hydroxide unter Ausschluss von Sauerstoff;
With potassium carbonate In N,N-dimethyl-formamide

: 2411-83-8
methyl-2,3-dihydroxybenzoate

: 4442-53-9
2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Conditions

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

: 303-38-8
2,3-Dihydroxybenzoic acid

: 4442-53-9
2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Conditions

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: Irritant 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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