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CAS No.: | 5194-37-6 |
---|---|
Name: | 4-BROMO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C9H5BrO2S |
Molecular Weight: | 257.107 |
Synonyms: | 4-Bromobenzo[b]thiophene-2-carboxylicacid;4-Bromobenzothiophene-2-carboxylic acid; |
EINECS: | 1592732-453-0 |
Density: | 1.814g/cm3 |
Melting Point: | 265°C |
Boiling Point: | 429.662 °C at 760 mmHg |
Flash Point: | 213.652 °C |
Hazard Symbols: | Xi |
PSA: | 65.54000 |
LogP: | 3.36200 |
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The Benzo[b]thiophene-2-carboxylicacid, 4-bromo-, with CAS registry number 5194-37-6, has the systematic name of 4-bromo-1-benzothiophene-2-carboxylic acid. Besides this, it is also called 4-Bromo-benzo[b]thiophene-2-carboxylic acid. And the chemical formula of this chemical is C9H5BrO2S.
Physical properties of Benzo[b]thiophene-2-carboxylicacid, 4-bromo-: (1)ACD/LogP: 3.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14; (8)ACD/KOC (pH 7.4): 2; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 65.54 Å2; (13)Index of Refraction: 1.739; (14)Molar Refractivity: 57.1 cm3; (15)Molar Volume: 141.743 cm3; (16)Polarizability: 22.636×10-24cm3; (17)Surface Tension: 67.904 dyne/cm; (18)Density: 1.814 g/cm3; (19)Flash Point: 213.652 °C; (20)Enthalpy of Vaporization: 72.207 kJ/mol; (21)Boiling Point: 429.662 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2c(cc(s2)C(=O)O)c(c1)Br
(2)InChI: InChI=1/C9H5BrO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
(3)InChIKey: LAYNZUFIYSYHIV-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C9H5BrO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
(5)Std. InChIKey: LAYNZUFIYSYHIV-UHFFFAOYSA-N