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CAS No.: | 13191-40-7 |
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Name: | 3-(2,5-DIBROMOTHIEN-3-YL)PROPANOIC ACID |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C7H6Br2O2S |
Molecular Weight: | 313.997 |
Synonyms: | 3-Thiophenepropionicacid, 2,5-dibromo- (8CI); |
Density: | 2.022g/cm3 |
Melting Point: | 89 °C |
Boiling Point: | 380.3 °C at 760 mmHg |
Flash Point: | 183.8 °C |
PSA: | 65.54000 |
LogP: | 3.29030 |
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The 3-Thiophenepropanoicacid, 2,5-dibromo-, with CAS registry number 13191-40-7, belongs to the following product category: Thiophene. It has the systematic name of 3-(2,5-dibromothiophen-3-yl)propanoic acid. And the chemical formula of this chemical is C7H6Br2O2S.
Physical properties of 3-Thiophenepropanoicacid, 2,5-dibromo-: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.24; (4)ACD/LogD (pH 7.4): 0.44; (5)ACD/BCF (pH 5.5): 17.87; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 149.13; (8)ACD/KOC (pH 7.4): 2.35; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 54.54 Å2; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 55.76 cm3; (15)Molar Volume: 155.2 cm3; (16)Polarizability: 22.1×10-24cm3; (17)Surface Tension: 58.6 dyne/cm; (18)Density: 2.022 g/cm3; (19)Flash Point: 183.8 °C; (20)Enthalpy of Vaporization: 66.29 kJ/mol; (21)Boiling Point: 380.3 °C at 760 mmHg; (22)Vapour Pressure: 1.83E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1sc(Br)cc1CCC(=O)O
(2)InChI: InChI=1/C7H6Br2O2S/c8-5-3-4(7(9)12-5)1-2-6(10)11/h3H,1-2H2,(H,10,11)
(3)InChIKey: NQBVJBLOBCBRDY-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C7H6Br2O2S/c8-5-3-4(7(9)12-5)1-2-6(10)11/h3H,1-2H2,(H,10,11)
(5)Std. InChIKey: NQBVJBLOBCBRDY-UHFFFAOYSA-N