3-Isoxazolecarboxylicacid, 5-(2-bromoacetyl)-, ethyl ester supplier

Name
ETHYL 5-(2-BROMOACETYL)ISOXAZOLE-3-CARBOXYLATE
EINECS
CAS No. 104776-74-1
Article Data5
CAS DataBase
Density 1.592 g/cm³
Solubility
Melting Point 71 °C
Formula C₈H₈BrNO₄
Boiling Point 374.2 °C at 760 mmHg
Molecular Weight 262.06
Flash Point 180.1 °C
Transport Information
Appearance
Safety 26-36/37/39
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols Xi
Synonyms 3-Isoxazolecarboxylicacid, 5-(bromoacetyl)-, ethyl ester (9CI);Ethyl 5-(2-bromoacetyl)isoxazole-3-carboxylate;
PSA 69.40000
LogP 1.42890

3-Isoxazolecarboxylicacid, 5-(2-bromoacetyl)-, ethyl ester Specification

The 3-Isoxazolecarboxylicacid, 5-(2-bromoacetyl)-, ethyl ester is an organic compound with the formula C₈H₈BrNO₄. The systematic name of this chemical is ethyl 5-(bromoacetyl)isoxazole-3-carboxylate and the CAS registry number is 104776-74-1. In addition, the molecular weight is 262.06.

The other characteristics of 3-Isoxazolecarboxylicacid, 5-(2-bromoacetyl)-, ethyl ester can be summarized as: (1)ACD/LogP: 0.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.84; (4)ACD/LogD (pH 7.4): 0.84; (5)ACD/BCF (pH 5.5): 2.54; (6)ACD/BCF (pH 7.4): 2.54; (7)ACD/KOC (pH 5.5): 67.88; (8)ACD/KOC (pH 7.4): 67.88; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 69.4 Å²; (13)Index of Refraction: 1.529; (14)Molar Refractivity: 50.8 cm³; (15)Molar Volume: 164.5 cm³; (16)Polarizability: 20.14×10^-24 cm³; (17)Surface Tension: 49.8 dyne/cm; (18)Density: 1.592 g/cm³; (19)Flash Point: 180.1 °C; (20)Enthalpy of Vaporization: 62.15 kJ/mol; (21)Boiling Point: 374.2 °C at 760 mmHg; (22)Vapour Pressure: 8.52E-06 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(c1onc(C(=O)OCC)c1)CBr
2. InChI:InChI=1/C8H8BrNO4/c1-2-13-8(12)5-3-7(14-10-5)6(11)4-9/h3H,2,4H2,1H3
3. InChIKey:GUYZRQOTADGHII-UHFFFAOYAI

Product Name

ETHYL 5-(2-BROMOACETYL)ISOXAZOLE-3-CARBOXYLATE

3-Isoxazolecarboxylicacid, 5-(2-bromoacetyl)-, ethyl ester Specification

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