Name: 5-BROMO-1-BENZOTHIOPHENE-2-CARBOXYLIC ACID
SKU: 7312-10-9

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Basic Information

Molecular Structure:
CAS No.:	7312-10-9
Name:	5-BROMO-1-BENZOTHIOPHENE-2-CARBOXYLIC ACID
Article Data:	13

Formula:	C₉H₅BrO₂S
Molecular Weight:	257.107
Synonyms:	5-Bromobenzo[b]thiophene-2-carboxylicacid;5-Bromobenzothiophene-2-carboxylic acid;5-BROMO-1-BENZOTHIOPHENE-2-CARBOXYLIC ACID;
Density:	1.813 g/cm³
Melting Point:	230-234 °C
Boiling Point:	429.7 °C at 760 mmHg
Flash Point:	213.7 °C
Hazard Symbols:	Xi
Risk Codes:	22-36
Safety:	26
PSA:	65.54000
LogP:	3.36200

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Specification

This chemical is called Benzo[b]thiophene-2-carboxylicacid, 5-bromo-, and its systematic name is 5-bromo-1-benzothiophene-2-carboxylic acid. With the molecular formula of C₉H₅BrO₂S, its molecular weight is 257.10. The CAS registry number of this chemical is 7312-10-9. Additionally, its product categories are Carboxylic Acids; Thiophenes & Benzothiophenes; Carboxylic Acids; Thiophenes & Benzothiophenes.

Other characteristics of the Benzo[b]thiophene-2-carboxylicacid, 5-bromo- can be summarised as followings: (1)ACD/LogP: 4.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.66; (4)ACD/LogD (pH 7.4): 1.72; (5)ACD/BCF (pH 5.5): 18.68; (6)ACD/BCF (pH 7.4): 2.16; (7)ACD/KOC (pH 5.5): 68.47; (8)ACD/KOC (pH 7.4): 7.91; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 54.54 Å²; (13)Index of Refraction: 1.738; (14)Molar Refractivity: 57.09 cm³; (15)Molar Volume: 141.7 cm³; (16)Polarizability: 22.63×10^-24cm³; (17)Surface Tension: 67.9 dyne/cm; (18)Density: 1.813 g/cm³; (19)Flash Point: 213.7 °C; (20)Enthalpy of Vaporization: 72.21 kJ/mol; (21)Boiling Point: 429.7 °C at 760 mmHg; (22)Vapour Pressure: 3.8E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: Brc2cc1c(sc(c1)C(=O)O)cc2
2.InChI: InChI=1/C9H5BrO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
3.InChIKey: ONNFNEFYXIPHCA-UHFFFAOYAP