-
Name
5-Bromo-thiophene-2-carboxylic acid methyl ester
- EINECS
- CAS No. 62224-19-5
- Article Data58
- CAS DataBase
- Density 1.662 g/cm3
- Solubility
- Melting Point 87-88℃
- Formula C6H5BrO2S
- Boiling Point 251.868 °C at 760 mmHg
- Molecular Weight 221.075
- Flash Point 106.126 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 2-Bromo-5-(methoxycarbonyl)thiophene;5-Bromothiophene-2-carboxylic acid methyl ester;Methyl 2-bromo-5-thiophenecarboxylate;Methyl 5-bromo-2-thiophenecarboxylate;
- PSA 54.54000
- LogP 2.29720
2-Thiophenecarboxylic acid, 5-bromo-, methyl ester Specification
This chemical is called 2-Thiophenecarboxylic acid, 5-bromo-, methyl ester, and its CAS registry number is 62224-19-5. With the molecular formula of C6H5BrO2S, its molecular weight is 221.07. Additionally, its product category is API Intermediates.
Other characteristics of the 2-Thiophenecarboxylic acid, 5-bromo-, methyl ester can be summarised as followings: (1)ACD/LogP: 2.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.506; (4)ACD/LogD (pH 7.4): 2.506; (5)ACD/BCF (pH 5.5): 47.235; (6)ACD/BCF (pH 7.4): 47.235; (7)ACD/KOC (pH 5.5): 549.608; (8)ACD/KOC (pH 7.4): 549.608; (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: 1.577; (14)Molar Refractivity: 44.101 cm3; (15)Molar Volume: 132.99 cm3; (16)Polarizability: 17.483×10-24cm3; (17)Surface Tension: 45.699 dyne/cm; (18)Density: 1.662 g/cm3; (19)Flash Point: 106.126 °C; (20)Enthalpy of Vaporization: 48.919 kJ/mol; (21)Boiling Point: 251.868 °C at 760 mmHg; (22)Vapour Pressure: 0.02 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: COC(=O)c1ccc(s1)Br
2.InChI: InChI=1/C6H5BrO2S/c1-9-6(8)4-2-3-5(7)10-4/h2-3H,1H3
3.InChIKey: QLWUHAQCKDHUNL-UHFFFAOYAZ
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