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| CAS No.: | 83823-06-7 |
|---|---|
| Name: | 6-CHLORO-2H-1-BENZOPYRAN-3-CARBOXYLIC ACID |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C10H7ClO3 |
| Molecular Weight: | 210.617 |
| Synonyms: | 6-Chloro-1-benzopyran-3-carboxylicacid;6-Chloro-2H-1-benzopyran-3-carboxylic acid;6-Chloro-2H-benzopyran-3-carboxylic acid;6-Chloro-2H-chromene-3-carboxylicacid; |
| Density: | 1.474 g/cm3 |
| Melting Point: | 244-246°C |
| Boiling Point: | 367 °C at 760 mmHg |
| Flash Point: | 175.7 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36 |
| Safety: | 22-24/25 |
| PSA: | 46.53000 |
| LogP: | 2.20040 |
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Specification
The 2H-1-Benzopyran-3-carboxylicacid, 6-chloro-, with the CAS registry number 83823-06-7, is also known as 6-Chloro-2H-1-benzopyran-3-carboxylic acid. This chemical's molecular formula is C10H7ClO3 and molecular weight is 210.61. What's more, its systematic name is called 6-Chloro-2H-chromene-3-carboxylic acid. It should be kept in a cold and dry place.
Physical properties about 2H-1-Benzopyran-3-carboxylicacid, 6-chloro- are: (1) ACD/LogP: 3.37; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.03; (4) ACD/LogD (pH 7.4): -0.26; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 7.36; (8) ACD/KOC (pH 7.4): 1; (9) #H bond acceptors: 3; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 1; (12) Polar Surface Area: 35.53 Å2; (13) Index of Refraction: 1.627; (14) Molar Refractivity: 50.63 cm3; (15) Molar Volume: 142.7 cm3; (16) Surface Tension: 59.2 dyne/cm; (17) Density: 1.474 g/cm3; (18) Flash Point: 175.7 °C; (19) Enthalpy of Vaporization: 64.72 kJ/mol; (20) Boiling Point: 367 °C at 760 mmHg; (21) Vapour Pressure: 4.96E-06 mmHg at 25 °C; (22) Melting Point: 244-246 °C.
Preparation of 2H-1-Benzopyran-3-carboxylicacid, 6-chloro-: this chemical can be prepared by 6-Chloro-2H-chromene-3-carbaldehyde.
This reaction needs reagent Ag2O and solvent Ethanol and condition of heating for 45 minutes. The yield is 70 %.
Uses of 2H-1-Benzopyran-3-carboxylicacid, 6-chloro-: it is used to produce other chemicals. For example, it is used to produce 6-Chloro-2,3-dihydro-4H-1-benzopyran-3-carboxylic acid;
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The reaction occurs with reagent Na(Hg), 10 percent aq. NaOH and at ambient temperature. The yield is 65 %.
When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. In addition, the gas can not be breathed. Therefore, you should avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc2ccc1OCC(=C\c1c2)/C(=O)O
(2) InChI: InChI=1/C10H7ClO3/c11-8-1-2-9-6(4-8)3-7(5-14-9)10(12)13/h1-4H,5H2,(H,12,13)
(3) InChIKey: ZRCGKWSNRRTAJY-UHFFFAOYAG