-
Name
3-Bromomethyl-thiophene-2-carboxylic acid methyl ester
- EINECS
- CAS No. 59961-15-8
- Article Data20
- CAS DataBase
- Density 1.607g/cm3
- Solubility
- Melting Point 32-33 °C
- Formula C7H7BrO2S
- Boiling Point 310.223 °C at 760 mmHg
- Molecular Weight 235.101
- Flash Point 141.418 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 3-Bromomethylthiophene-2-carboxylicacidmethylester;
- PSA 54.54000
- LogP 2.42960
3-Bromomethyl-thiophene-2-carboxylic acid methyl ester Specification
The 3-Bromomethyl-thiophene-2-carboxylic acid methyl ester, with CAS registry number 59961-15-8, has the systematic name of methyl 3-(bromomethyl)thiophene-2-carboxylate. Besides this, it is also called 3-Bromomethyl-thiophene-2-carboxylic acid methyl. And the chemical formula of this chemical is C7H7BrO2S.
Physical properties of 3-Bromomethyl-thiophene-2-carboxylic acid methyl ester: (1)ACD/LogP: 2.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 47; (6)ACD/BCF (pH 7.4): 47; (7)ACD/KOC (pH 5.5): 545; (8)ACD/KOC (pH 7.4): 545; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 54.54 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 49.059 cm3; (15)Molar Volume: 146.298 cm3; (16)Polarizability: 19.448×10-24cm3; (17)Surface Tension: 47.58 dyne/cm; (18)Density: 1.607 g/cm3; (19)Flash Point: 141.418 °C; (20)Enthalpy of Vaporization: 55.104 kJ/mol; (21)Boiling Point: 310.223 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1sccc1CBr
(2)InChI: InChI=1/C7H7BrO2S/c1-10-7(9)6-5(4-8)2-3-11-6/h2-3H,4H2,1H3
(3)InChIKey: INQCGTXAYKWHGH-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C7H7BrO2S/c1-10-7(9)6-5(4-8)2-3-11-6/h2-3H,4H2,1H3
(5)Std. InChIKey: INQCGTXAYKWHGH-UHFFFAOYSA-N
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