3-Thiophenepropanoicacid, 2,5-dibromo- supplier

Name
3-(2,5-DIBROMOTHIEN-3-YL)PROPANOIC ACID
EINECS
CAS No. 13191-40-7
Article Data4
CAS DataBase
Density 2.022g/cm³
Solubility
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
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Thiophenepropionicacid, 2,5-dibromo- (8CI);
PSA 65.54000
LogP 3.29030

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

Product Name

3-(2,5-DIBROMOTHIEN-3-YL)PROPANOIC ACID

3-Thiophenepropanoicacid, 2,5-dibromo- Specification

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