Methyl 4-formyl-1H-pyrrole-2-carboxylate supplier

Name
1H-Pyrrole-2-carboxylicacid,4-formyl-,methylester(9CI)
EINECS
CAS No. 40611-79-8
Article Data22
CAS DataBase
Density 1.305 g/cm³
Solubility
Melting Point 124-125 °C
Formula C₇H₇NO₃
Boiling Point 328.458 °C at 760 mmHg
Molecular Weight 153.137
Flash Point 152.446 °C
Transport Information
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Molecular Structure
Hazard Symbols
Synonyms 4-Formyl-1H-pyrrole-2-carboxylicacid methyl ester;Methyl 4-formyl-2-pyrrolecarboxylate;
PSA 59.16000
LogP 0.61380

Methyl 4-formyl-1H-pyrrole-2-carboxylate Specification

The 1H-Pyrrole-2-carboxylicacid, 4-formyl-, methyl ester, with the CAS registry number 40611-79-8, is also known as 4-Formylpyrrole-2-carboxylic acid methyl ester. It belongs to the product categories of Carboxylicester; Building Blocks; Pyrrole. This chemical's molecular formula is C₇H₇NO₃ and molecular weight is 153.13. What's more, both its IUPAC name and systematic name are the same which is called Methyl 4-formyl-1H-pyrrole-2-carboxylate.

Physical properties about 1H-Pyrrole-2-carboxylicacid, 4-formyl-, methyl ester are: (1)ACD/LogP: 0.899; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.90; (4)ACD/LogD (pH 7.4): 0.90; (5)ACD/BCF (pH 5.5): 2.84; (6)ACD/BCF (pH 7.4): 2.84; (7)ACD/KOC (pH 5.5): 73.49; (8)ACD/KOC (pH 7.4): 73.49; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 59.16 Å²; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 39.212 cm³; (15)Molar Volume: 117.315 cm³; (16)Polarizability: 15.545×10^-24cm³; (17)Surface Tension: 53.169dyne/cm; (18)Density: 1.305 g/cm³; (19)Flash Point: 152.446 °C; (20)Enthalpy of Vaporization: 57.085 kJ/mol; (21)Boiling Point: 328.458 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: COC(=O)c1cc(c[nH]1)C=O
(2) InChI: InChI=1S/C7H7NO3/c1-11-7(10)6-2-5(4-9)3-8-6/h2-4,8H,1H3
(3) InChIKey: MIBDQVZPRVDXQP-UHFFFAOYSA-N

Product Name

1H-Pyrrole-2-carboxylicacid,4-formyl-,methylester(9CI)

Methyl 4-formyl-1H-pyrrole-2-carboxylate Specification

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