-
Name
6-Chloro-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-8-carboxylic acid methyl ester
- EINECS
- CAS No. 123040-75-5
- Article Data2
- CAS DataBase
- Density 1.424 g/cm3
- Solubility
- Melting Point 239-241 °C
- Formula C10H8ClNO4
- Boiling Point 451.489 °C at 760 mmHg
- Molecular Weight 241.631
- Flash Point 226.853 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 6-Chloro-3,4-Dihydro-3-Oxo-2H-1,4-Benzoxazine-8-CarboxylicAcidMethylEster;2H-1,4-Benzoxazine-8-carboxylic acid, 6-chloro-3,4-dihydro-3-oxo-, Methyl ester;Methyl 6-chloro-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxylate
- PSA 64.63000
- LogP 1.59550
6-Chloro-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-8-carboxylic acid methyl ester Specification
The CAS register number of 6-Chloro-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-8-carboxylic acid methyl ester is 123040-75-5. It also can be called as 2H-1,4-Benzoxazine-8-carboxylicacid, 6-chloro-3,4-dihydro-3-oxo-, methyl ester and the systematic name about this chemical is methyl 6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate. The molecular formula about this chemical is C10H8ClNO4 and molecular weight is 241.63. It belongs to the Intermediate of azasetron hcl.
Physical properties about 6-Chloro-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-8-carboxylic acid methyl ester are: (1)ACD/LogP: 1.96; (2)ACD/LogD (pH 5.5): 1.96; (3)ACD/LogD (pH 7.4): 1.96; (4)ACD/BCF (pH 5.5): 18.1; (5)ACD/BCF (pH 7.4): 18.1; (6)ACD/KOC (pH 5.5): 276.63; (7)ACD/KOC (pH 7.4): 276.6; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 64.63Å2; (12)Index of Refraction: 1.568; (13)Molar Refractivity: 55.56 cm3; (14)Molar Volume: 169.6 cm3; (15)Polarizability: 22.02x10-24cm3; (16)Surface Tension: 48.2 dyne/cm; (17)Enthalpy of Vaporization: 71.05 kJ/mol; (18)Boiling Point: 451.5 °C at 760 mmHg; (19)Vapour Pressure: 2.42E-08 mmHg at 25°C.
Uses of 6-Chloro-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-8-carboxylic acid methyl ester: it can be used to produce 6-chloro-3,4-dihydro-3-oxo-2H-1,4-benzoxazine-8-carboxylic acid at heating. This reaction will need reagent 5percent NaOH and solvent ethanol with reaction time of 3 hours. The yield is about 86.2%.
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You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)c1cc(Cl)cc2NC(=O)COc12
(2)InChI: InChI=1/C10H8ClNO4/c1-15-10(14)6-2-5(11)3-7-9(6)16-4-8(13)12-7/h2-3H,4H2,1H3,(H,12,13)
(3)InChIKey: GDSWKMQEDQRHLC-UHFFFAOYAM
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