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3-(Bromomethyl)-5-chlorobenzo[b]thiophene

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Name

3-(Bromomethyl)-5-chlorobenzo[b]thiophene

EINECS N/A
CAS No. 1198-51-2 Density 1.693 g/cm3
PSA 28.24000 LogP 4.44960
Solubility N/A Melting Point 129-130 °C
Formula C9H6BrClS Boiling Point 345.5 °C at 760 mmHg
Molecular Weight 261.57 Flash Point 162.8 °C
Transport Information N/A Appearance khaki solid
Safety 26-36/37/39-45-3 Risk Codes 36/37/38-34
Molecular Structure Molecular Structure of 1198-51-2 (3-(Bromomethyl)-5-chlorobenzo[b]thiophene) Hazard Symbols CorrosiveC
Synonyms

3-(Bromomethyl)-5-chloro-1-benzothiophene;3-(Bromomethyl)-5-chlorobenzothiophene;3-(Chloromethyl)-5-chlorobenzothiophene;3-(bromomethyl)-5-chlorobenzo[b]thiophene;3-Bromomethyl-5-chloro-2-benzothiophene;5-Chloro-3-bromomethylthianaphthene;

Article Data 9

3-(Bromomethyl)-5-chlorobenzo[b]thiophene History

Copyrights:
 Copyright 2009 American Chemical Society. All Rights Reserved. The UK patent material in this product/service is UK Crown copyright and is made available with permission. Crown Copyright.  The French (FR) patent material in this product/service is made available from Institut National de la Propriete Industrielle (INPI).)
MEDLINE: Produced by the U.S. National Library of Medicine
REGISTRY: Copyright 2009 American Chemical Society. All Rights Reserved. Some records contain information from GenBank(R). See also: Benson D.A., Karsch-Mizrachi I., Lipman D.J., Ostell J., Rapp B.A., Wheeler D.L. Genbank. Nucl. Acids Res. 28(1):15-18 (2000).
Property values tagged with IC are from the ZIC/VINITI data file provided by InfoChem.)  CAS Registry is a service mark of the American Chemical Society.

CASREACT: Copyright 2009 American Chemical Society. All Rights Reserved.  CASREACT contains reactions from CAS and from: ZIC/VINITI database (1974-1999) provided by InfoChem; INPI data prior to 1986; Biotransformations database compiled under the direction of Professor Dr. Klaus Kieslich; organic reactions, portions copyright 1996-2006 John Wiley & Sons, Ltd., John Wiley and Sons, Inc., Organic Reactions Inc., and Organic Syntheses Inc. Reproduced under license. All Rights Reserved.
CHEMLIST, CHEMCATS: Copyright  2009 American Chemical Society. All Rights Reserved.

3-(Bromomethyl)-5-chlorobenzo[b]thiophene Specification

The 3-(Bromomethyl)-5-chlorobenzo[b]thiophene is an organic compound with the formula C9H6BrClS. The IUPAC name of this chemical is 3-(bromomethyl)-5-chloro-1-benzothiophene. With the CAS registry number 1198-51-2, it is also named as Benzo[b]thiophene, 3-(bromomethyl)-5-chloro-. The product's categories are Methyl Halides; Thiophenes & Benzothiophenes. In addition, this chemical is khaki solid which should be kept in a cool place.

The other characteristics of 3-(Bromomethyl)-5-chlorobenzo[b]thiophene can be summarized as: (1)ACD/LogP: 5.68; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.68; (4)ACD/LogD (pH 7.4): 5.68; (5)ACD/BCF (pH 5.5): 12123.11; (6)ACD/BCF (pH 7.4): 12123.11; (7)ACD/KOC (pH 5.5): 29150.07; (8)ACD/KOC (pH 7.4): 29150.07; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.704; (13)Molar Refractivity: 60.02 cm3; (14)Molar Volume: 154.4 cm3; (15)Polarizability: 23.79×10-24 cm3; (16)Surface Tension: 54.1 dyne/cm; (17)Enthalpy of Vaporization: 56.63 kJ/mol; (18)Vapour Pressure: 0.000122 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 259.906211; (21)MonoIsotopic Mass: 259.906211; (22)Topological Polar Surface Area: 28.2; (23)Heavy Atom Count: 12; (24)Complexity: 165.

When you are using this chemical, please be cautious about it as the following:
It can cause burns. It is also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure. 
1. SMILES:Clc2cc1c(scc1CBr)cc2
2. InChI:InChI=1/C9H6BrClS/c10-4-6-5-12-9-2-1-7(11)3-8(6)9/h1-3,5H,4H2 
3. InChIKey:FKQSFVITUNJLCY-UHFFFAOYAA

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