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CAS No.: | 436091-31-5 |
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Name: | 4-(1H-BENZIMIDAZOL-1-YL)BUTANOIC ACID |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C11H12N2O2 |
Molecular Weight: | 204.228 |
Synonyms: | 4-(1H-Benzimidazol-1-yl)butanoicacid; |
Density: | 1.25 g/cm3 |
Boiling Point: | 434.3 °C at 760 mmHg |
Flash Point: | 216.5 °C |
Hazard Symbols: | Xi |
PSA: | 55.12000 |
LogP: | 1.90110 |
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The 1H-Benzimidazole-1-butanoicacid, with the CAS registry number of 436091-31-5, is also known as 4-(1H-benzimidazol-1-yl)butanoic acid. This chemical's molecular formula is C11H12N2O2 and molecular weight is 204.23. What's more, its IUPAC name is 4-(Benzimidazol-1-yl)butanoic acid. Besides, this chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about 1H-Benzimidazole-1-butanoicacid are: (1)ACD/LogP: 1.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.17; (4)ACD/LogD (pH 7.4): -1.2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.51; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 56.85 cm3; (15)Molar Volume: 162.7 cm3; (16)Surface Tension: 50.9 dyne/cm; (17)Density: 1.25 g/cm3; (18)Flash Point: 216.5 °C; (19)Enthalpy of Vaporization: 72.78 kJ/mol; (20)Boiling Point: 434.3 °C at 760 mmHg; (21)Vapour Pressure: 2.59E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCCn1c2ccccc2nc1
(2) InChI: InChI=1/C11H12N2O2/c14-11(15)6-3-7-13-8-12-9-4-1-2-5-10(9)13/h1-2,4-5,8H,3,6-7H2,(H,14,15)
(3) InChIKey: UZPPPCKAOWOOBS-UHFFFAOYAY