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1H-Pyrrole-3-carboxylicacid, 1,2,5-trimethyl-

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Name

1H-Pyrrole-3-carboxylicacid, 1,2,5-trimethyl-

EINECS N/A
CAS No. 175276-50-3 Density 1.13 g/cm3
PSA 42.23000 LogP 1.34010
Solubility N/A Melting Point N/A
Formula C8H11NO2 Boiling Point 301.8 °C at 760 mmHg
Molecular Weight 153.181 Flash Point 136.3 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 175276-50-3 (1,2,5-TRIMETHYL-1H-PYRROLE-3-CARBOXYLIC ACID) Hazard Symbols IrritantXi
Synonyms

1,2,5-Trimethyl-1H-pyrrole-3-carboxylicacid;1,2,5-Trimethylpyrrole-3-carboxylic acid;1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid;1H-pyrrole-3-carboxylic acid, 1,2,5-trimethyl-;

 

1H-Pyrrole-3-carboxylicacid, 1,2,5-trimethyl- Specification

The 1H-Pyrrole-3-carboxylicacid, 1,2,5-trimethyl-, with the CAS registry number 175276-50-3, has the systematic name of 1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid. It belongs to the product category of Carboxylic acid, and the molecular formula of the chemical is C8H11NO2

The characteristics of 1H-Pyrrole-3-carboxylicacid, 1,2,5-trimethyl- are as followings: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.68; (4)ACD/LogD (pH 7.4): 0.36; (5)ACD/BCF (pH 5.5): 10.3; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 169.71; (8)ACD/KOC (pH 7.4): 8.12; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 41.96 cm3; (15)Molar Volume: 135.4 cm3; (16)Polarizability: 16.63×10-24cm3; (17)Surface Tension: 35.8 dyne/cm; (18)Density: 1.13 g/cm3; (19)Flash Point: 136.3 °C; (20)Enthalpy of Vaporization: 57.23 kJ/mol; (21)Boiling Point: 301.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000455 mmHg at 25°C. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1c(n(c(c1)C)C)C
(2)InChI: InChI=1/C8H11NO2/c1-5-4-7(8(10)11)6(2)9(5)3/h4H,1-3H3,(H,10,11)
(3)InChIKey: JTEBLTWGSAXWEE-UHFFFAOYAX

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