-
Name
ethyl 6-bromobenzo[d]isoxazole-3-carboxylate
- EINECS
- CAS No. 651780-27-7
- Article Data8
- CAS DataBase
- Density 1.587 g/cm3
- Solubility
- Melting Point
- Formula C10H8BrNO3
- Boiling Point 361.3 °C at 760 mmHg
- Molecular Weight 270.082
- Flash Point 172.3 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 6-Bromobenzo[d]isoxazole-3-carboxylicacid ethyl ester;Ethyl 6-bromo-1,2-benzisoxazole-3-carboxylate;Ethyl6-bromobenzisoxazole-3-carboxylate;
- PSA 52.33000
- LogP 2.76700
Ethyl 6-bromobenzisoxazole-3-carboxylate Specification
The CAS register number of Ethyl 6-bromobenzisoxazole-3-carboxylate is 651780-27-7. It also can be called as 6-Bromobenzo[d]isoxazole-3-carboxylic acid ethyl ester and the systematic name about this chemical is 1,2-benzisoxazole-3-carboxylic acid, 5-bromo-, ethyl ester. The molecular formula about this chemical is C10H8BrNO3 and the molecular weight is 270.08.
Physical properties about Ethyl 6-bromobenzisoxazole-3-carboxylate are: (1)ACD/LogP: 2.91; (2)ACD/LogD (pH 5.5): 2.91; (3)ACD/LogD (pH 7.4): 2.91; (4)ACD/BCF (pH 5.5): 95.97; (5)ACD/BCF (pH 7.4): 95.97; (6)ACD/KOC (pH 5.5): 912.93; (7)ACD/KOC (pH 7.4): 912.93; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 52.33Å2; (11)Index of Refraction: 1.604; (12)Molar Refractivity: 58.58 cm3; (13)Molar Volume: 170.1 cm3; (14)Polarizability: 23.22x10-24cm3; (15)Surface Tension: 50.8 dyne/cm; (16)Enthalpy of Vaporization: 60.71 kJ/mol; (17)Boiling Point: 361.3 °C at 760 mmHg; (18)Vapour Pressure: 2.09E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CCOC(=O)c1c2cc(ccc2on1)Br
(2)InChI: InChI=1/C10H8BrNO3/c1-2-14-10(13)9-7-5-6(11)3-4-8(7)15-12-9/h3-5H,2H2,1H3
(3)InChIKey: MUPVRXDZBSEYKC-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C10H8BrNO3/c1-2-14-10(13)9-7-5-6(11)3-4-8(7)15-12-9/h3-5H,2H2,1H3
(5)Std. InChIKey: MUPVRXDZBSEYKC-UHFFFAOYSA-N
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