2-Thiophenecarboxylicacid, 5-bromo-4-methyl-, methyl ester supplier

Name
METHYL 5-BROMO-4-METHYL-2-THIOPHENECARBOXYLATE
EINECS
CAS No. 54796-47-3
Article Data5
CAS DataBase
Density 1.575 g/cm³
Solubility
Melting Point 35 °C
Formula C₇H₇BrO₂S
Boiling Point 275.6 °C at 760 mmHg
Molecular Weight 235.101
Flash Point 120.5 °C
Transport Information
Appearance
Safety
Risk Codes Xi:Irritant;
Molecular Structure
Hazard Symbols Xi
Synonyms Methyl 5-bromo-4-methyl-2-thiophenecarboxylate;5-Bromo-4-methylthiophene-2-carboxylicacid methyl ester;Methyl 5-bromo-4-methylthiophene-2-carboxylate;Methyl 5-bromo-4-methyl-2-thiophene carboxylate;
PSA 54.54000
LogP 2.60560

2-Thiophenecarboxylicacid, 5-bromo-4-methyl-, methyl ester Specification

The 2-Thiophenecarboxylicacid, 5-bromo-4-methyl-, methyl ester, with the CAS registry number 54796-47-3, is also known as Methyl 5-bromo-4-methyl-2-thiophenecarboxylate. This chemical's molecular formula is C₇H₇BrO₂S and molecular weight is 235.1. What's more, its systematic name is Methyl 5-bromo-4-methylthiophene-2-carboxylate.

Physical properties of 2-Thiophenecarboxylicacid, 5-bromo-4-methyl-, methyl ester are: (1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.02; (4)ACD/LogD (pH 7.4): 3.02; (5)ACD/BCF (pH 5.5): 116.21; (6)ACD/BCF (pH 7.4): 116.21; (7)ACD/KOC (pH 5.5): 1046.94; (8)ACD/KOC (pH 7.4): 1046.94; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.54 Å²; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 48.92 cm³; (15)Molar Volume: 149.2 cm³; (16)Polarizability: 19.39×10^-24cm³; (17)Surface Tension: 43.5 dyne/cm; (18)Density: 1.575 g/cm³; (19)Flash Point: 120.5 °C; (20)Enthalpy of Vaporization: 51.4 kJ/mol; (21)Boiling Point: 275.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00505 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1sc(Br)c(c1)C
(2)InChI: InChI=1S/C7H7BrO2S/c1-4-3-5(7(9)10-2)11-6(4)8/h3H,1-2H3
(3)InChIKey: RJWZFHRMQRWEIH-UHFFFAOYSA-N

Product Name

METHYL 5-BROMO-4-METHYL-2-THIOPHENECARBOXYLATE

2-Thiophenecarboxylicacid, 5-bromo-4-methyl-, methyl ester Specification

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