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| CAS No.: | 33578-00-6 |
|---|---|
| Name: | 2-ETHYNYL-BENZOIC ACID |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C9H6O2 |
| Molecular Weight: | 146.145 |
| Synonyms: | Benzoicacid, o-ethynyl- (8CI);o-Ethynylbenzoic acid; |
| Density: | 1.23 g/cm3 |
| Melting Point: | 121-123℃ |
| Boiling Point: | 282.086 °C at 760 mmHg |
| Flash Point: | 128.393 °C |
| PSA: | 37.30000 |
| LogP: | 1.36610 |
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Specification
The Benzoic acid,2-ethynyl- is the organic compound with the formula C9H6O2. It belongs to the product category of Carboxylicacid. With the CAS registry number 33578-00-6, its IUPAC name is 2-ethynylbenzoic acid.
Physical properties of Benzoic acid,2-ethynyl-: (1)ACD/LogP: 2.02; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 3; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 2; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Index of Refraction: 1.592; (10)Molar Refractivity: 40.09 cm3; (11)Molar Volume: 118.528 cm3; (12)Surface Tension: 55.567 dyne/cm; (13)Density: 1.233 g/cm3; (14)Flash Point: 128.393 °C; (15)Enthalpy of Vaporization: 55.022 kJ/mol; (16)Boiling Point: 282.086 °C at 760 mmHg; (17)Vapour Pressure: 0.002 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C#CC1=CC=CC=C1C(=O)O
(2)InChI: InChI=1S/C9H6O2/c1-2-7-5-3-4-6-8(7)9(10)11/h1,3-6H,(H,10,11)
(3)InChIKey: IOSGANIYBODQTB-UHFFFAOYSA-N