Basic information
- Name:
2H-1-Benzopyran-4-carboxylic acid, 7-hydroxy-2-oxo-
- Superlist Name:
- 2-(7-Hydroxy-2-oxo-chromen-4-yl)acetic acid
- CAS No.:
21392-45-0
- Molecular Structure:
- Formula:
- C11H8O5
- Molecular Weight:
- 220.18
- Synonyms:
- 7-Hydroxy-4-coumarinylacetic acid;(7-Hydroxy-2-oxo-2H-chromen-4-yl)acetic acid;4-Carboxy-7-hydroxycoumarin;
- Density:
- 1.511 g/cm3
- Boiling Point:
- 523.5 °C at 760 mmHg
- Flash Point:
- 214.5 °C
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Specification
The 2H-1-Benzopyran-4-carboxylic acid, 7-hydroxy-2-oxo-, with the CAS registry number 21392-45-0, is also known as 7-Hydroxy-4-coumarinylacetic acid. This chemical's molecular formula is C11H8O5 and molecular weight is 220.18. What's more, its systematic name is (7-hydroxy-2-oxo-2H-chromen-4-yl)acetic acid.
Physical properties of 2H-1-Benzopyran-4-carboxylic acid, 7-hydroxy-2-oxo- are: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.19; (4)ACD/LogD (pH 7.4): -1.66; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.58; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 61.83 Å2; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 52.53 cm3; (15)Molar Volume: 145.7 cm3; (16)Polarizability: 20.82×10-24cm3; (17)Surface Tension: 68.6 dyne/cm; (18)Density: 1.511 g/cm3; (19)Flash Point: 214.5 °C; (20)Enthalpy of Vaporization: 83.92 kJ/mol; (21)Boiling Point: 523.5 °C at 760 mmHg; (22)Vapour Pressure: 8.72E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC=1c2c(OC(=O)C=1)cc(O)cc2
(2)Std. InChI: InChI=1S/C11H8O5/c12-7-1-2-8-6(3-10(13)14)4-11(15)16-9(8)5-7/h1-2,4-5,12H,3H2,(H,13,14)
(3)Std. InChIKey: BNHPMQBVNXMPDU-UHFFFAOYSA-N
