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Name |
2,4-Dimethylpyrrole-3-carboxylicacid |
EINECS | N/A |
CAS No. | 17106-13-7 | Density | 1.233 g/cm3 |
PSA | 53.09000 | LogP | 1.32970 |
Solubility | N/A | Melting Point |
N/A |
Formula | C7H9NO2 | Boiling Point | 315.186 °C at 760 mmHg |
Molecular Weight | 139.154 | Flash Point | 144.419 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2,4-Dimethyl-1H-pyrrole-3-carboxylic acid;1H-Pyrrole-3-carboxylicacid,2,4-dimethyl-(9CI); |
Article Data | 6 |
The IUPAC name of 2,4-Dimethylpyrrole-3-carboxylic acid is 2,4-dimethyl-1H-pyrrole-3-carboxylic acid. With the CAS registry number 17106-13-7, it is also named as 1H-Pyrrole-3-carboxylicacid,2,4-dimethyl-(9CI). The product's category is Pyrrole. In addition, its molecular formula is C7H9NO2 and molecular weight is 139.15186.
The other characteristics of 2,4-Dimethylpyrrole-3-carboxylic acid can be summarized as: (1)ACD/LogP: 1.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.015; (4)ACD/LogD (pH 7.4):; (5)ACD/BCF (pH 5.5): 3.021; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 64.994; (8)ACD/KOC (pH 7.4): 1.894; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 53.09 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 37.266 cm3; (15)Molar Volume: 112.836 cm3; (16)Polarizability: 14.773×10-24cm3; (17)Surface Tension: 52.893 dyne/cm; (18)Density: 1.233 g/cm3; (19)Flash Point: 144.419 °C; (20)Enthalpy of Vaporization: 58.745 kJ/mol; (21)Boiling Point: 315.186 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Cc1c[nH]c(c1C(=O)O)C
(2)InChI: InChI=1/C7H9NO2/c1-4-3-8-5(2)6(4)7(9)10/h3,8H,1-2H3,(H,9,10)
(3)InChIKey: XBPJVSRTTKVMEN-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C7H9NO2/c1-4-3-8-5(2)6(4)7(9)10/h3,8H,1-2H3,(H,9,10)
(5)Std. InChIKey: XBPJVSRTTKVMEN-UHFFFAOYSA-N