2-(5-BroMo-2-Methylbenzyl)-5-(4-fluorophenyl)thiophene structure

3D Mol Similar

2-(5-BroMo-2-Methylbenzyl)-5-(4-fluorophenyl)thiophene

: Iupac Name：2-[(5-bromo-2-methylphenyl)methyl]-5-(4-fluorophenyl)thiophene; CAS No.: 1030825-20-7; Molecular Weight：361.272; Modify Date.: 2022-11-22 16:11; Introduction:
2-(5-Bromo-2-Methylbenzyl)-5-(4-fluorophenyl)thiophene, with the chemical formula C18H14BrFS and CAS registry number 1030825-20-7, is a compound known for its potential applications in various fields. This compound is characterized by its bromine, methyl, fluorine, and thiophene functional groups. It may have potential uses in pharmaceutical research, material science, and organic synthesis. Further studies are needed to explore its specific properties and potential applications. View more+

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1. Names and Identifiers

: 1.1 Name; 2-(5-BroMo-2-Methylbenzyl)-5-(4-fluorophenyl)thiophene; 1.2 Synonyms; 2-((5-bromo-2-methylphenyl)methyl)-5-(4-fluorophenyl)thiophene 2-(5-bromo-2-methyl-benzyl-(5-fluorophenyl)thiophene 2-[(5-Bromo-2-methylphenyl)methyl]-5-(4-fluorophenyl)thiophene Canagliflozin INT4 Canagliflozin intermediate Canagliflozin Intermediate II Canagliflozin Intermediate2 Canogliflozin Thiophene, 2-[(5-broMo-2-Methylphenyl)Methyl]-5-(4-fluorophenyl)-; View all

1.3 CAS No.: 1030825-20-7

1.4 CID: 46930432

1.5 EINECS(EC#): 1308068-626-2

1.6 Molecular Formula: C18H14BrFS (isomer)

1.7 Inchi: InChI=1S/C18H14BrFS/c1-12-2-5-15(19)10-14(12)11-17-8-9-18(21-17)13-3-6-16(20)7-4-13/h2-10H,11H2,1H3

1.8 InChIkey: VLRIERSBZHUCOW-UHFFFAOYSA-N

1.9 Canonical Smiles: CC1=C(C=C(C=C1)Br)CC2=CC=C(S2)C3=CC=C(C=C3)F

1.10 Isomers Smiles: CC1=C(C=C(C=C1)Br)CC2=CC=C(S2)C3=CC=C(C=C3)F

2. Properties

2.1 Density: 1.388

2.1 Melting point: 101.0 to 105.0 deg-C

2.1 Boiling point: 438.3±40.0 °C(Predicted)

2.1 Refractive index: 1.617

2.1 Flash Point: 218.9±27.3 °C

2.1 Precise Quality: 359.99800

2.1 PSA: 28.24000

2.1 logP: 6.21590

2.1 Appearance: White to Light yellow powder to crystal

2.2 StorageTemp: Keep in dark place,Sealed in dry,Room Temperature

3. Safety and Handling

3.1 Hazard Declaration: H315

3.1 Caution Statement: P261, P264, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, P501

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/…if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

6. Synthesis Route

1030825-20-7Total: 5 Synthesis Route

460-00-4 349 Suppliers

1030825-20-7 159 Suppliers

Literatures:
WO2012/160218 A1, ; WO 2012/160218 A1
Yield: null

21900-41-4 6 Suppliers

1030825-20-7 159 Suppliers

Literatures:
WO2012/160218 A1, ; WO 2012/160218 A1
Yield: null

58861-48-6 134 Suppliers

1030825-20-7 159 Suppliers

Literatures:
WO2012/160218 A1, ; WO 2012/160218 A1
Yield: null

View all

7. Precursor and Product

precursor:

460-00-4

58861-48-6

79669-49-1

1132832-75-7

21900-41-4

product :

898566-17-1

8. Computational chemical data

Molecular Weight: 361.272g/mol
Molecular Formula: C₁₈H₁₄BrFS
Compound Is Canonicalized: True
XLogP3-AA: 6.4
Exact Mass: 359.99836
Monoisotopic Mass: 359.99836
Complexity: 329
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 28.2
Heavy Atom Count: 21
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccB4AQBAEAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAGQRAAAABrACAWAgyAYAAAAiEAiBCAAADAIAgCBRIiBgAAKgIICKgERCAIAAggAAoihcAgMAOggAAEAAQAAAEAAAgACAAAAAAAAAAAA==

9. Question & Answer

How can one synthesize 2-(5-bromo-2-methylbenzyl)-5-(4-fluorophenyl) thiophene? Nov 28 2023
The purpose of this study is to explore the synthesis and application 2- (2- methyl -5- bromine 苄 ) -5- (4- fluorine The method of benzene ) 噻piene hopes to provide new ideas and experimental suppo..

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2-[(5-Bromo-2-methylphenyl)methyl]-5-(4-fluorophenyl)thiophene

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2-(5-BroMo-2-Methylbenzyl)-5-(4-fluorophenyl)thiophene