Benzoic acid,2-(2,5-dimethyl-1H-pyrrol-1-yl)- supplier

Name
2-(2,5-DIMETHYL-1H-PYRROL-1-YL)BENZOIC ACID
EINECS
CAS No. 92028-57-4
Article Data7
CAS DataBase
Density 1.14 g/cm³
Solubility
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
Appearance
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;
PSA 42.23000
LogP 2.79230

Benzoic acid,2-(2,5-dimethyl-1H-pyrrol-1-yl)- Specification

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

Product Name

2-(2,5-DIMETHYL-1H-PYRROL-1-YL)BENZOIC ACID

Benzoic acid,2-(2,5-dimethyl-1H-pyrrol-1-yl)- Specification

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