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2,5-Dimethyl-1H-pyrrole-3-carboxylic acid

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Name

2,5-Dimethyl-1H-pyrrole-3-carboxylic acid

EINECS N/A
CAS No. 57338-76-8 Density 1.233 g/cm3
PSA 53.09000 LogP 1.32970
Solubility N/A Melting Point 200 °C
Formula C7H9NO2 Boiling Point 318.427 °C at 760 mmHg
Molecular Weight 139.15 Flash Point 146.38 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38;
Molecular Structure Molecular Structure of 57338-76-8 (2,5-DIMETHYLPYRROLE-3-CARBOXYLIC ACID) Hazard Symbols Xi
Synonyms

3-Pyrrolecarboxylicacid, 2,5-dimethyl- (5CI);2,5-Dimethyl-11H-pyrrole-3-carboxylic acid;2,5-Dimethyl-1H-pyrrole-3-carboxylic acid;2,5-Dimethylpyrrole-3-carboxylicacid;NSC 159223;

Article Data 12

2,5-Dimethyl-1H-pyrrole-3-carboxylic acid Specification

The 2,5-Dimethyl-1H-pyrrole-3-carboxylic acid, with the CAS registry number 57338-76-8, is also called 1H-pyrrole-3-carboxylic acid, 2,5-dimethyl-. And the molecular formula of the chemical is C7H9NO2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.837; (4)ACD/BCF (pH 5.5): 2.09; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 46.653; (7)ACD/KOC (pH 7.4): 1.108; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 53.09 Å2; (12)Index of Refraction: 1.575; (13)Molar Refractivity: 37.266 cm3; (14)Molar Volume: 112.836 cm3; (15)Polarizability: 14.773×10-24cm3; (16)Surface Tension: 52.893 dyne/cm; (17)Density: 1.233 g/cm3; (18)Flash Point: 146.38 °C; (19)Enthalpy of Vaporization: 59.113 kJ/mol; (20)Boiling Point: 318.427 °C at 760 mmHg; (21)Vapour Pressure: 0 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: Cc1cc(c([nH]1)C)C(=O)O
(2)InChI: InChI=1/C7H9NO2/c1-4-3-6(7(9)10)5(2)8-4/h3,8H,1-2H3,(H,9,10)
(3)InChIKey: VDVWTJFVFQVCFN-UHFFFAOYAM

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