1H-Indole-7-carboxylicacid, 5-bromo-, methyl ester supplier

Name
5-BROMO INDOLE-7-CARBOXYLIC ACID METHYL ESTER
EINECS
CAS No. 860624-89-1
Article Data10
CAS DataBase
Density 1.629 g/cm³
Solubility
Melting Point
Formula C₁₀H₈BrNO₂
Boiling Point 382.6 °C at 760 mmHg
Molecular Weight 254.083
Flash Point 185.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5-Bromo-1H-indole-7-carboxylicacid methyl ester;Methyl 5-bromo-1H-indole-7-carboxylate;5-Bromoindole-7-carboxylic acid methyl ester;Methyl 5-bromoindole-7-carboxylate;
PSA 42.09000
LogP 2.71700

1H-Indole-7-carboxylicacid, 5-bromo-, methyl ester Specification

The systematic name of 1H-Indole-7-carboxylicacid, 5-bromo-, methyl ester is Methyl 5-bromo-1H-indole-7-carboxylate. With the CAS registry number 860624-89-1, it is also named as 5-Bromoindole-7-carboxylic acid methyl ester. In addition, its molecular formula is C₁₀H₈BrNO₂ and its molecular weight is 254.08.

The other characteristics of 1H-Indole-7-carboxylicacid, 5-bromo-, methyl ester can be summarized as: (1)ACD/LogP: 2.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.89; (4)ACD/LogD (pH 7.4): 2.89; (5)ACD/BCF (pH 5.5): 92.12; (6)ACD/BCF (pH 7.4): 92.12; (7)ACD/KOC (pH 5.5): 886.53; (8)ACD/KOC (pH 7.4): 886.53; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.09 Å²; (13)Index of Refraction: 1.666; (14)Molar Refractivity: 57.99 cm³; (15)Molar Volume: 155.9 cm³; (16)Polarizability: 22.98×10^-24cm³; (17)Surface Tension: 55.7 dyne/cm; (18)Density: 1.629 g/cm³; (19)Flash Point: 185.2 °C; (20)Enthalpy of Vaporization: 63.1 kJ/mol; (21)Boiling Point: 382.6 °C at 760 mmHg; (22)Vapour Pressure: 4.68E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: COC(=O)c1cc(cc2c1[nH]cc2)Br
(2)InChI: InChI=1/C10H8BrNO2/c1-14-10(13)8-5-7(11)4-6-2-3-12-9(6)8/h2-5,12H,1H3
(3)InChIKey: YSFZPMNRVJTVIV-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C10H8BrNO2/c1-14-10(13)8-5-7(11)4-6-2-3-12-9(6)8/h2-5,12H,1H3
(5)Std. InChIKey: YSFZPMNRVJTVIV-UHFFFAOYSA-N

Product Name

5-BROMO INDOLE-7-CARBOXYLIC ACID METHYL ESTER

1H-Indole-7-carboxylicacid, 5-bromo-, methyl ester Specification

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