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| Name |
Methyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate |
EINECS | N/A |
| CAS No. | 202195-67-3 | Density | 1.313 g/cm3 |
| PSA | 64.63000 | LogP | 0.94210 |
| Solubility | N/A | Melting Point |
183-185 °C |
| Formula | C10H9NO4 | Boiling Point | 412.1 °C at 760 mmHg |
| Molecular Weight | 207.186 | Flash Point | 203.1 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes |
 Xi:; |
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| Molecular Structure |
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Hazard Symbols |
 Xi
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| Synonyms |
6-Methoxycarbonyl-2H-1,4-benzoxazin-3(4H)-one;Methyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-carboxylate;Methyl3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate;Methyl3-oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carboxylate; |
Methyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate Specification
The systematic name of this chemical is methyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate. With the CAS registry number 202195-67-3, it is also named as 2H-1,4-benzoxazine-6-carboxylic acid, 3,4-dihydro-3-oxo-, methyl ester. The product's categories are Benzomorpholines & Benzothiomorpholines; Esters. The formula is C10H9NO4 and the molecular weight is 207.18.
The other characteristics of Methyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate can be summarized as: (1)ACD/LogP: 1.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): 1.02; (5)ACD/BCF (pH 5.5): 3.51; (6)ACD/BCF (pH 7.4): 3.51; (7)ACD/KOC (pH 5.5): 85.47; (8)ACD/KOC (pH 7.4): 85.47; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 50.67 cm3; (15)Molar Volume: 157.7 cm3; (16)Polarizability: 20.08×10-24 cm3; (17)Surface Tension: 45.6 dyne/cm; (18)Density: 1.313 g/cm3; (19)Flash Point: 203.1 °C; (20)Enthalpy of Vaporization: 66.47 kJ/mol; (21)Boiling Point: 412.1 °C at 760 mmHg; (22)Vapour Pressure: 5.3E-07 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC)c2ccc1OCC(=O)Nc1c2
2. InChI:InChI=1/C10H9NO4/c1-14-10(13)6-2-3-8-7(4-6)11-9(12)5-15-8/h2-4H,5H2,1H3,(H,11,12)
3. InChIKey:WPGYGHFVLMZWHI-UHFFFAOYAQ
4. Std. InChI:InChI=1S/C10H9NO4/c1-14-10(13)6-2-3-8-7(4-6)11-9(12)5-15-8/h2-4H,5H2,1H3,(H,11,12)
5. Std. InChIKey:WPGYGHFVLMZWHI-UHFFFAOYSA-N
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