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Name |
Benzoic acid,2-(2,5-dimethyl-1H-pyrrol-1-yl)- |
EINECS | N/A |
CAS No. | 92028-57-4 | Density | 1.14 g/cm3 |
PSA | 42.23000 | LogP | 2.79230 |
Solubility | N/A | Melting Point |
125 °C |
Formula | C13H13NO2 | Boiling Point | 387.7 °C at 760 mmHg |
Molecular Weight | 215.252 | Flash Point | 188.3 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26 | Risk Codes | 36 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
Benzoicacid, o-(2,5-dimethylpyrrol-1-yl)- (6CI,7CI);NSC 159220;2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid;Benzoic acid, 2-(2,5-dimethyl-1H-pyrrol-1-yl)-;2-(2,5-Dimethylpyrrol-1-yl)benzoic acid; |
Article Data | 7 |
The Benzoic acid,2-(2,5-dimethyl-1H-pyrrol-1-yl)-, with the CAS registry number 92028-57-4, has the systematic name of 2-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C13H13NO2.
The characteristics of Benzoic acid,2-(2,5-dimethyl-1H-pyrrol-1-yl)- are as followings: (1)ACD/LogP: 3.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.18; (4)ACD/LogD (pH 7.4): 0.55; (5)ACD/BCF (pH 5.5): 1.17; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.63; (8)ACD/KOC (pH 7.4): 1.76; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 62.64 cm3; (15)Molar Volume: 188.4 cm3; (16)Polarizability: 24.83×10-24cm3; (17)Surface Tension: 41 dyne/cm; (18)Density: 1.14 g/cm3; (19)Flash Point: 188.3 °C; (20)Enthalpy of Vaporization: 67.16 kJ/mol; (21)Boiling Point: 387.7 °C at 760 mmHg; (22)Vapour Pressure: 1.05E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1ccccc1n2c(ccc2C)C
(2)InChI: InChI=1/C13H13NO2/c1-9-7-8-10(2)14(9)12-6-4-3-5-11(12)13(15)16/h3-8H,1-2H3,(H,15,16)
(3)InChIKey: ZLYUUANOICYAAL-UHFFFAOYAJ