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| CAS No.: | 41717-28-6 |
|---|---|
| Name: | BENZOFURAN-2-CARBONYL CHLORIDE |
| Article Data: | 72 |
| Molecular Structure: | |
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|
|
| Formula: | C9H5ClO2 |
| Molecular Weight: | 180.59 |
| Synonyms: | 1-Benzofuran-2-carbonylchloride;2-Benzo[b]furancarbonyl chloride;Benzo[b]furan-2-carbonyl chloride;Benzofuran-2-carboxylic acid chloride;Coumarilic acid chloride;Coumariloylchloride;NSC 162303; |
| Density: | 1.36 g/cm3 |
| Melting Point: | 54 °C |
| Boiling Point: | 260.8 °C at 760 mmHg |
| Flash Point: | 111.6 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| PSA: | 30.21000 |
| LogP: | 2.81180 |
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Specification
The 2-Benzofurancarbonylchloride, with the CAS registry number 41717-28-6, is also known as Coumarilic acid chloride. It belongs to the product categories of Acidhalide; Furan & Benzofuran. This chemical's molecular formula is C9H5ClO2 and molecular weight is 180.59. Its IUPAC name is called 1-benzofuran-2-carbonyl chloride. This chemical is white to light yellow crystal powder.
Physical properties of 2-Benzofurancarbonylchloride: (1)ACD/LogP: 2.66; (2)ACD/LogD (pH 5.5): 2.66; (3)ACD/LogD (pH 7.4): 2.66; (4)ACD/BCF (pH 5.5): 62.02; (5)ACD/BCF (pH 7.4): 62.02; (6)ACD/KOC (pH 5.5): 667.87; (7)ACD/KOC (pH 7.4): 667.87; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.62; (11)Molar Refractivity: 46.63 cm3; (12)Molar Volume: 132.7 cm3; (13)Surface Tension: 47.7 dyne/cm; (14)Density: 1.36 g/cm3; (15)Flash Point: 111.6 °C; (16)Enthalpy of Vaporization: 49.86 kJ/mol; (17)Boiling Point: 260.8 °C at 760 mmHg; (18)Vapour Pressure: 0.0119 mmHg at 25°C.
Preparation: this chemical can be prepared by benzofuran-2-carboxylic acid. This reaction will need reagent SOCl2.
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Uses of 2-Benzofurancarbonylchloride: it can be used to produce benzofuran-2-yl-(4-methyl-piperazin-1-yl)-methanone by heating. This reaction will need reagent triethylamine and solvent benzene with reaction time of 2 hours. The yield is about 70.8%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may destroy living tissue on contact. It may cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C=C(O2)C(=O)Cl
(2)InChI: InChI=1S/C9H5ClO2/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H
(3)InChIKey: ZJDRDTZQVOCKPI-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#09078, |