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| CAS No.: | 34954-65-9 |
|---|---|
| Name: | 3-METHOXY-ISATOIC ANHYDRIDE |
| Molecular Structure: | |
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| Formula: | C9H7NO4 |
| Molecular Weight: | 193.159 |
| Synonyms: | 3-METHOXY-ISATOIC ANHYDRIDE;8-METHOXY-1H-BENZO[D][1,3]OXAZINE-2,4-DIONE;REF DUPL: 3-Methoxy-isatoic anhydride;2H-3,1-Benzoxazine-2,4(1H)-dione, 8-methoxy- |
| Density: | 1.376 g/cm3 |
| Melting Point: | 255-260 °C |
| PSA: | 63.07000 |
| LogP: | 0.78970 |
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Specification
The 2H-3, 1-Benzoxazine-2, 4(1H)-dione, 8-methoxy-, with the CAS registry number of 34954-65-9, is also known as 3-Methoxy-isatoic anhydride and 3-Methoxyisatoicanhydride. This chemical's molecular formula is C9H7NO4 and molecular weight is 193.16. What's more, its systematic name is called 8-Methoxy-2H-3, 1-benzoxazine-2, 4(1H)-dione.
Physical properties about 2H-3, 1-Benzoxazine-2, 4(1H)-dione, 8-methoxy- are: (1)ACD/LogP: 1.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.36; (4)ACD/LogD (pH 7.4): 1.36; (5)ACD/BCF (pH 5.5): 6.41; (6)ACD/BCF (pH 7.4): 6.41; (7)ACD/KOC (pH 5.5): 131.65; (8)ACD/KOC (pH 7.4): 131.62; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 43.85 cm3; (15)Molar Volume: 132.6 cm3; (16)Polarizability: 17.38×10-24 cm3; (17)Surface Tension: 48.3 dyne/cm; (18)Density: 1.335 g/cm3.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C2OC(=O)Nc1c2cccc1C
(2) InChI: InChI=1/C9H7NO3/c1-5-3-2-4-6-7(5)10-9(12)13-8(6)11/h2-4H,1H3,(H,10,12)
(3) InChIKey: CHKUQVBJPDLANA-UHFFFAOYAH