Ethanone,1-(5-bromobenzo[b]thien-3-yl)- supplier

Name
1-(5-BROMO-1-BENZOTHIEN-3-YL)ETHANONE
EINECS
CAS No. 1423-63-8
Article Data5
CAS DataBase
Density 1.587 g/cm³
Solubility
Melting Point 112-113 °C
Formula C₁₀H₇BrOS
Boiling Point 359.7 °C at 760 mmHg
Molecular Weight 255.135
Flash Point 171.3 °C
Transport Information
Appearance
Safety 24/25-36/37
Risk Codes 20/21/22
Molecular Structure
Hazard Symbols
Synonyms Ketone,5-bromobenzo[b]thien-3-yl methyl (7CI,8CI);3-Acetyl-5-bromobenzo[b]thiophene;
PSA 45.31000
LogP 3.86640

Ethanone,1-(5-bromobenzo[b]thien-3-yl)- Specification

The Ethanone,1-(5-bromobenzo[b]thien-3-yl)-, with the CAS registry number 1423-63-8, is also known as 3-Acetyl-5-bromobenzo[b]thiophene. This chemical's molecular formula is C₁₀H₇BrOS and molecular weight is 255.131. What's more, its IUPAC name and systematic name are the same which is called 1-(5-Bromo-1-benzothiophen-3-yl)ethanone.

Physical properties about Ethanone,1-(5-bromobenzo[b]thien-3-yl)-: (1)ACD/LogP: 3.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.55; (4)ACD/LogD (pH 7.4): 3.55; (5)ACD/BCF (pH 5.5): 292.93; (6)ACD/BCF (pH 7.4): 292.93; (7)ACD/KOC (pH 5.5):2029.15; (8)ACD/KOC (pH 7.4): 2029.15; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.31 Å²; (13)Index of Refraction: 1.672; (14)Molar Refractivity: 60.19 cm³; (15)Molar Volume: 160.7 cm³; (16)Surface Tension: 51.1 dyne/cm; (17)Density: 1.587 g/cm³; (18)Flash Point: 171.3 °C; (19)Enthalpy of Vaporization: 60.53 kJ/mol; (20)Boiling Point: 359.7 °C at 760 mmHg; (21)Vapour Pressure: 2.34E-05 mmHg at 25 °C; (22)Melting point: 112-113 °C.

Uses of Ethanone,1-(5-bromobenzo[b]thien-3-yl)-: it is used to produce 5-Bromo-benzo[b]thiophene-3-carboxylic acid. The reaction occurs with reagents aq. NaOH, Br₂ and solvent dioxane at temperature of 0-20°C. The yield is 77%.

Ethanone,1-(5-bromobenzo[b]thien-3-yl)- is used to produce 5-Bromo-benzo[b]thiophene-3-carboxylic acid

You can still convert the following datas into molecular structure:
(1) SMILES: Brc2cc1c(scc1C(=O)C)cc2
(2) InChI: InChI=1/C10H7BrOS/c1-6(12)9-5-13-10-3-2-7(11)4-8(9)10/h2-5H,1H3
(3) InChIKey: IRGMTUHYELTYEG-UHFFFAOYAO

Product Name

1-(5-BROMO-1-BENZOTHIEN-3-YL)ETHANONE

Ethanone,1-(5-bromobenzo[b]thien-3-yl)- Specification

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