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Name |
Benzenebutanoic acid,4-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)- |
EINECS | N/A |
CAS No. | 100072-54-6 | Density | 1.354 g/cm3 |
PSA | 74.68000 | LogP | 1.75920 |
Solubility | N/A | Melting Point |
N/A |
Formula | C14H13NO4 | Boiling Point | 456.194 °C at 760 mmHg |
Molecular Weight | 259.262 | Flash Point | 229.698 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic acid;4-N-Maleimidophenyl butanoic acid; |
Article Data | 2 |
The Benzenebutanoic acid,4-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-, with the CAS registry number 100072-54-6, has the systematic name of 2-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoic 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 C14H13NO4.
The characteristics of Benzenebutanoic acid,4-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)- are as followings: (1)ACD/LogP: 1.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.155; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 7.387; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 74.68 Å2; (12)Index of Refraction: 1.614; (13)Molar Refractivity: 66.705 cm3; (14)Molar Volume: 191.456 cm3; (15)Polarizability: 26.444×10-24cm3; (16)Surface Tension: 62.026 dyne/cm; (17)Density: 1.354 g/cm3; (18)Flash Point: 229.698 °C; (19)Enthalpy of Vaporization: 75.457 kJ/mol; (20)Boiling Point: 456.194 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCC(c1ccc(cc1)N2C(=O)C=CC2=O)C(=O)O
(2)InChI: InChI=1/C14H13NO4/c1-2-11(14(18)19)9-3-5-10(6-4-9)15-12(16)7-8-13(15)17/h3-8,11H,2H2,1H3,(H,18,19)
(3)InChIKey: JTXKSTIGCAWIEQ-UHFFFAOYAR