3D Mol Similar

1-BROMO-4-TERT-BUTOXYBENZENE

: Iupac Name：1-bromo-4-[(2-methylpropan-2-yl)oxy]benzene; CAS No.: 60876-70-2; Molecular Weight：229.117; Modify Date.: 2022-11-23 22:09; Introduction:
1-BROMO-4-TERT-BUTOXYBENZENE, with the chemical formula C10H13BrO and CAS registry number 60876-70-2, is a compound known for its applications in various chemical processes. This colorless liquid, also referred to as p-Bromo-tert-butylphenyl bromide, is characterized by its bromine and tert-butyl functional groups. It is commonly used as a reagent in organic synthesis, offering a versatile platform for the introduction of bromine and tert-butyl moieties into different molecules. 1-BROMO-4-TERT-BUTOXYBENZENE is primarily used in the pharmaceutical industry as an intermediate for the synthesis of various drugs and pharmaceutical compounds. It is also utilized in the production of agrochemicals and specialty chemicals. This compound exhibits low volatility and high stability, making it suitable for a wide range of applications. It is important to handle 1-BROMO-4-TERT-BUTOXYBENZENE with caution, as it is toxic and may cause skin and eye irritation. Overall, 1-BROMO-4-TERT-BUTOXYBENZENE plays a crucial role in the development of various chemical products and serves as a valuable tool in the field of organic chemistry.
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1. Names and Identifiers

: 1.1 Name; 1-BROMO-4-TERT-BUTOXYBENZENE; 1.2 Synonyms; 1-BROMO-4-TERT-BUTOXYBENZENE 4-Bromophenyl tert-butyl ether 4-tert-Butoxybromobenzene n-Butyl-(4-bromo)phenyl ether p-Bromophenyl tert-butyl ether p-tert-Butoxybromobenzene

1.3 CAS No.: 60876-70-2

1.4 CID: 2763959

1.5 EINECS(EC#): 000-000-0

1.6 Molecular Formula: C10H13BrO (isomer)

1.7 Inchi: InChI=1S/C10H13BrO/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3

1.8 InChIkey: QIWQHUCUWNGYDZ-UHFFFAOYSA-N

1.9 Canonical Smiles: CC(C)(C)OC1=CC=C(C=C1)Br

1.10 Isomers Smiles: CC(C)(C)OC1=CC=C(C=C1)Br

2. Properties

2.1 Density: 1.278

2.1 Melting point: 32-33°C

2.1 Boiling point: 63-65°C 0,4mm

2.1 Refractive index: 1.5280

2.1 Flash Point: 63-65°C/0.4mm

2.1 Precise Quality: 228.01500

2.1 PSA: 9.23000

2.1 logP: 3.62640

2.1 Solubility: Very 微溶 (0.1 g/L) (25 oC),

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: Light yellow liquid 1-BROMO-4-TERT-BUTOXYBENZENESupplier

2.4 Water Solubility: Not miscible or difficult to mix in water.

2.5 StorageTemp: Refrigerated.

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/38

3.1 Safety Statements: S26;S36

3.1 Hazard Class: IRRITANT

3.1 Hazard Declaration: H315

3.1 RIDADR: UN 3077 9 / PGIII

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

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

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
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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5. Synthesis Route

60876-70-2Total: 5 Synthesis Route

6669-13-2 14 Suppliers

60876-70-2 26 Suppliers

Literatures:
Yakabe, Shigetaka; Hirano, Masao; Morimoto, Takashi Organic Preparations and Procedures International, 1998 , vol. 30, # 2 p. 218 - 222
Yield: ~99%

106-41-2 191 Suppliers

115-11-7 55 Suppliers

60876-70-2 26 Suppliers

Literatures:
Soi, Antonio; Pfeiffer, Jens; Jauch, Johann; Schurig, Volker Tetrahedron Asymmetry, 1999 , vol. 10, # 1 p. 177 - 182
Yield: ~93%

106-41-2 191 Suppliers

98946-18-0 73 Suppliers

60876-70-2 26 Suppliers

Literatures:
Kang, Sang-Uk; Shi, Zhen-Dan; Worthy, Karen M.; Bindu, Lakshman K.; Dharmawardana, Pathirage G.; Choyke, Sarah J.; Bottaro, Donald P.; Fisher, Robert J.; Burke Jr., Terrence R. Journal of Medicinal Chemistry, 2005 , vol. 48, # 12 p. 3945 - 3948
Yield: ~86%

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6. Precursor and Product

precursor:

106-41-2

6669-13-2

24424-99-5

98946-18-0

18620-02-5

115-11-7

614-45-9

product :

106-41-2

60852-03-1

60852-05-3

7. Other Information

7.0 Usage: It is used in the stereoselective synthesis of four stereoisomers of β-Methoxytyrosine, a component of callipeltin A.

8. Computational chemical data

Molecular Weight: 229.117g/mol
Molecular Formula: C₁₀H₁₃BrO
Compound Is Canonicalized: True
XLogP3-AA: 3.6
Exact Mass: 228.01498
Monoisotopic Mass: 228.01498
Complexity: 131
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 9.2
Heavy Atom Count: 12
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: AAADccBwIAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBAAAABrESAkAAyBoAABACAACBCAAACCAAgIAQIiAAGCKgMJiKEMRqCOCCkwBEIqheAQAAAABAAAAAAAAAAIAAAAAAAAAAAAAAAAA==

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1-BROMO-4-TERT-BUTOXYBENZENE