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CAS No.: | 40611-79-8 |
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Name: | 1H-Pyrrole-2-carboxylicacid,4-formyl-,methylester(9CI) |
Article Data: | 22 |
Molecular Structure: | |
Formula: | C7H7NO3 |
Molecular Weight: | 153.137 |
Synonyms: | 4-Formyl-1H-pyrrole-2-carboxylicacid methyl ester;Methyl 4-formyl-2-pyrrolecarboxylate; |
Density: | 1.305 g/cm3 |
Melting Point: | 124-125 °C |
Boiling Point: | 328.458 °C at 760 mmHg |
Flash Point: | 152.446 °C |
PSA: | 59.16000 |
LogP: | 0.61380 |
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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