methyl 1H-pyrrole-3-carboxylate supplier

Name
1H-Pyrrole-3-carboxylic acid, methyl ester (9CI)
EINECS
CAS No. 2703-17-5
Article Data36
CAS DataBase
Density 1.184 g/cm³
Solubility Slightly soluble in water.
Melting Point 85-89 °C
Formula C₆H₇NO₂
Boiling Point 284.151 °C at 760 mmHg
Molecular Weight 125.127
Flash Point 125.65 °C
Transport Information
Appearance
Safety 26-37-60
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols
Synonyms Pyrrole-3-carboxylicacid, methyl ester (6CI,7CI,8CI);3-Methoxycarbonyl-1H-pyrrole;Methyl3-pyrrolecarboxylate;Methyl 1H-pyrrole-3-carboxylate;1H-Pyrrole-3-carboxylic acid, methyl ester (9CI);
PSA 42.09000
LogP 0.80130

methyl 1H-pyrrole-3-carboxylate Specification

The systematic name of methyl 1H-pyrrole-3-carboxylate is methyl 1H-pyrrole-3-carboxylate. With the CAS registry number 2703-17-5, it is also named as 1H-Pyrrole-3-carboxylic acid, methyl ester (9CI). The product's categories are Acidhalide; Building Blocks; Heterocyclic Building Blocks; Pyrroles. In addition, its molecular formula is C₆H₇NO₂ and molecular weight is 125.12528.

The other characteristics of methyl 1H-pyrrole-3-carboxylate can be summarized as: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 4; (7)ACD/KOC (pH 5.5): 100; (8)ACD/KOC (pH 7.4): 100; (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: 1.527; (14)Molar Refractivity: 32.459 cm³; (15)Molar Volume: 105.649 cm³; (16)Polarizability: 12.868×10^-24cm³; (17)Surface Tension: 43.761 dyne/cm; (18)Density: 1.184 g/cm³; (19)Flash Point: 125.65 °C; (20)Melting Point: 85-89 °C; (21)Enthalpy of Vaporization: 52.312 kJ/mol; (22)Boiling Point: 284.151 °C at 760 mmHg; (23)Vapour Pressure: 0.003 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: COC(=O)c1ccnc1
(2)InChI: InChI=1/C6H7NO2/c1-9-6(8)5-2-3-7-4-5/h2-4,7H,1H3
(3)InChIKey: WLBNVSIQCFHAQB-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C6H7NO2/c1-9-6(8)5-2-3-7-4-5/h2-4,7H,1H3
(5)Std. InChIKey: WLBNVSIQCFHAQB-UHFFFAOYSA-N

Product Name

1H-Pyrrole-3-carboxylic acid, methyl ester (9CI)

methyl 1H-pyrrole-3-carboxylate Specification

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