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26180-28-9

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Basic Information
CAS No.: 26180-28-9
Name: 3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
Article Data: 11
Molecular Structure:
Molecular Structure of 26180-28-9 (3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid)
Formula: C13H13NO2
Molecular Weight: 215.252
Synonyms: Benzoicacid, m-(2,5-dimethylpyrrol-1-yl)- (8CI);3-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid;3-(2,5-Dimethylpyrrol-1-yl)benzoicacid;C 128773;Chembridge 5128773;
Density: 1.14 g/cm3
Melting Point: 146 °C
Boiling Point: 401.9 °C at 760 mmHg
Flash Point: 196.9 °C
PSA: 42.23000
LogP: 2.79230
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Specification

The Benzoic acid,3-(2,5-dimethyl-1H-pyrrol-1-yl)-, also known as m-(2,5-Dimethylpyrrol-1-yl)benzoic acid, is the organic compound with the formula C13H13NO2. With the CAS registry number 26180-28-9, its systematic name is 3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid.

Physical properties of Benzoic acid,3-(2,5-dimethyl-1H-pyrrol-1-yl)-: (1)ACD/LogP: 3.68; (2)ACD/LogD (pH 5.5): 1.9; (3)ACD/LogD (pH 7.4): 0.64; (4)ACD/BCF (pH 5.5): 6.13; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 39.85; (7)ACD/KOC (pH 7.4): 2.17; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.579; (12)Molar Refractivity: 62.64 cm3; (13)Molar Volume: 188.4 cm3; (14)Surface Tension: 41 dyne/cm; (15)Density: 1.14 g/cm3; (16)Flash Point: 196.9 °C; (17)Enthalpy of Vaporization: 68.86 kJ/mol; (18)Boiling Point: 401.9 °C at 760 mmHg; (19)Vapour Pressure: 3.51E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)(1)SMILES:O=C(O)c1cccc(c1)n2c(ccc2C)C
(2)InChI:InChI=1/C13H13NO2/c1-9-6-7-10(2)14(9)12-5-3-4-11(8-12)13(15)16/h3-8H,1-2H3,(H,15,16)
(3)InChIKey:NJPUZFUOUGTNOV-UHFFFAOYAP