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3-Thiophenepropanoicacid, 2,5-dibromo-

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Name

3-Thiophenepropanoicacid, 2,5-dibromo-

EINECS N/A
CAS No. 13191-40-7 Density 2.022g/cm3
PSA 65.54000 LogP 3.29030
Solubility N/A Melting Point 89 °C
Formula C7H6Br2O2S Boiling Point 380.3 °C at 760 mmHg
Molecular Weight 313.997 Flash Point 183.8 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 13191-40-7 (3-(2,5-DIBROMOTHIEN-3-YL)PROPANOIC ACID) Hazard Symbols N/A
Synonyms

3-Thiophenepropionicacid, 2,5-dibromo- (8CI);

Article Data 4

3-Thiophenepropanoicacid, 2,5-dibromo- Specification

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

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