-
Name
5-Bromoindole-2-carboxylic acid methyl ester
- EINECS
- CAS No. 210345-56-5
- Article Data18
- CAS DataBase
- Density 1.629 g/cm3
- Solubility
- Melting Point 211.8-213.6 °C(Solv: toluene (108-88-3))
- Formula C10H8BrNO2
- Boiling Point 386.2 °C at 760 mmHg
- Molecular Weight 254.083
- Flash Point 187.3 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms Methyl5-bromo-1H-indole-2-carboxylate;
- PSA
- LogP
5-Bromoindole-2-carboxylic acid methyl ester Specification
The 1H-Indole-2-carboxylicacid, 5-bromo-, methyl ester, with CAS registry number 210345-56-5, has the systematic name of methyl 5-bromo-1H-indole-2-carboxylate. Besides this, it is also called 5-Bromoindole-2-carboxylic acid methyl ester. And the chemical formula of this chemical is C10H8BrNO2.
Physical properties of 1H-Indole-2-carboxylicacid, 5-bromo-, methyl ester: (1)ACD/LogP: 3.43; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 31.23 Å2; (7)Index of Refraction: 1.666; (8)Molar Refractivity: 57.99 cm3; (9)Molar Volume: 155.9 cm3; (10)Polarizability: 22.98×10-24cm3; (11)Surface Tension: 55.7 dyne/cm; (12)Density: 1.629 g/cm3; (13)Flash Point: 187.3 °C; (14)Enthalpy of Vaporization: 63.51 kJ/mol; (15)Boiling Point: 386.2 °C at 760 mmHg; (16)Vapour Pressure: 3.61E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc2c(cc1)nc(c2)C(=O)OC
(2)InChI: InChI=1/C10H8BrNO2/c1-14-10(13)9-5-6-4-7(11)2-3-8(6)12-9/h2-5,12H,1H3
(3)InChIKey: DNHVXZDHGTWAQW-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C10H8BrNO2/c1-14-10(13)9-5-6-4-7(11)2-3-8(6)12-9/h2-5,12H,1H3
(5)Std. InChIKey: DNHVXZDHGTWAQW-UHFFFAOYSA-N
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