3-Bromoanisole

Iupac Name：1-bromo-3-methoxybenzene

Molecular Weight：187.036

Modify Date.: 2022-11-29 09:31

Introduction:

Organic synthesis raw materials. Used in organic synthesis; It is the main intermediate for the synthesis of anti-cancer, analgesic and pain medicine Qumaduo, and can be used in other medicines, dyes and organic synthesis.

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1. Names and Identifiers

1.1 Name: 3-Bromoanisole
1.2 Synonyms: 1-BROMO-3-METHOXYBENZENE 3-BROMO ANISOL 3-Bromobenzene methyl ether 3-Methoxy-1-bromobenzene 3-Methoxybromobenzene 3-Methoxyphenyl bromide 5-bromoanisole Anisole, m-bromo- Benzene, 1-bromo-3-methoxy- BROMOANISOLE(3-) m-Anisyl bromide M-BROMOANISOLE m-Bromomethoxybenzene m-Bromophenyl methyl ether META BROMO ANISOLE m-Methoxybromobenzene m-Methoxyphenyl bromide NSC 82293 TIMTEC-BB SBB007886

1.3 CAS No.: 2398-37-0

1.4 CID: 16971

1.5 EINECS(EC#): 219-264-5

1.6 Molecular Formula: C7H7BrO (isomer)

1.7 Inchi: InChI=1S/C7H7BrO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3

1.8 InChkey: PLDWAJLZAAHOGG-UHFFFAOYSA-N

1.9 Canonical Smiles: COC1=CC(=CC=C1)Br

1.10 Isomers Smiles: COC1=CC(=CC=C1)Br

2. Properties

2.1 Density: 1.477

2.1 Melting point: 2℃

2.1 Boiling point: 210-211℃

2.1 Refractive index: 1.563-1.565

2.1 Flash Point: 93℃

2.1 Precise Quality: 185.96800

2.1 PSA: 9.23000

2.1 logP: 2.45770

2.1 Appearance: Clear colorless to slightly yellow-brown Liquid

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: Colorless Clear Liquid 3-Bromoanisole Preparation Products And Raw materials Raw materials

2.4 Color/Form: Clear colorless to slightly yellow-brown

2.5 PH: 5.5 (H2O, 20℃)

2.6 Water Solubility: Miscible in methanol, benzene, hexane, toluene and dichloromethane. Practically insoluble in water.

2.7 Stability: Stable. Combustible. Incompatible with strong oxidising agents, strong acids reducing agents.

2.8 StorageTemp: Store in a cool, dry place. Keep container closed when not in use.

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 38 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 5 of 38 companies. For more detailed information, please visit ECHA C&L website

Of the 5 notification(s) provided by 33 of 38 companies with hazard statement code(s):

H315 (15.15%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (15.15%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H412 (87.88%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P264, P273, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362, and P501

3.2 Methods of Manufacturing: It is derived from the reaction between bromophenol and dimethyl sulfate. Dissolve m-bromophenol in sodium hydroxide solution, slowly add dimethyl sulfate dropwise with stirring, heat the reaction for 1 h, cool and separate the colorless oil. The water layer is extracted with ether, dried, and distilled to recover the ether. The residue and the oil are distilled under reduced pressure to obtain the finished product. The yield is 90%.

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Safety Statements: S24/25

4.1 Hazard Declaration: H315

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P264, P273, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362, P501

4.1 WGK Germany: 3

4.1 Safety: Hazard Codes:?Xi
Safety Statements: 23-24/25?
S23:Do not breathe vapour.?
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
F: 8
Hazard Note: Irritant
TSCA: T
HS Code: 29093038?

4.2 Specification: ?3-Bromoanisole (CAS NO.2398-37-0) is also named as 1-Bromo-3-methoxybenzene ;?3-Methoxy-1-bromobenzene ; 3-Methoxybromobenzene ; NSC 82293 ; m-Bromoanisole ; m-Bromomethoxybenzene ; m-Bromophenyl methyl ether ; m-Methoxybromobenzene .?3-Bromoanisole (CAS NO.2398-37-0) is colorless clear liquid.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	H412 Harmful to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P273 Avoid release to the environment.
Response	none
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum

Predict 1H proton NMR

IR : CCl4 solution

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

2398-37-0Total: 12 Synthesis Route

77-78-1 88 Suppliers

2398-37-0 325 Suppliers

Literatures:
Chemische Berichte, , vol. 38, p. 1495
Yield: null

766-85-8 53 Suppliers

2398-37-0 325 Suppliers

Literatures:
Letters in Organic Chemistry, , vol. 10, # 8 p. 541 - 548
Yield: null

591-19-5 121 Suppliers

2398-37-0 325 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 61, p. 1001
Yield: null

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8. Precursor and Product

precursor:

591-19-5

870485-34-0

124-41-4

536-90-3

766-85-8

585-79-5

77-78-1

578-57-4

616-38-6

591-20-8

80-48-8

67-56-1

product :

768-70-7

59014-89-0

36282-40-3

4373-68-6

150-19-6

6933-49-9

3866-16-8

1527-89-5

591-31-1

20279-16-7

766-85-8

6161-46-2

82994-21-6

586-37-8

23095-16-1

1199-31-1

621-27-2

555-03-3

713-68-8

7034-31-3

6344-60-1

6161-50-8

10365-98-7

591-20-8

5783-36-8

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9. Other Information

9.0 Storage Conditions: It is derived from the reaction between bromophenol and dimethyl sulfate. Dissolve m-bromophenol in sodium hydroxide solution, slowly add dimethyl sulfate dropwise with stirring, heat the reaction for 1 h, cool and separate the colorless oil. The water layer is extracted with ether, dried, and distilled to recover the ether. The residue and the oil are distilled under reduced pressure to obtain the finished product. The yield is 90%.

9.1 Manufacturing Info: Benzene, 1-bromo-3-methoxy-: ACTIVE

9.2 Usage: 3-Bromoanisole used in chemical reaction as intermediates to obtain target materials such as dyes, pharmaceuticals, perfumes, photoinitiators and agrochemicals.

10. Computational chemical data

Molecular Weight: 187.036g/mol
Molecular Formula: C₇H₇BrO
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 185.96803
Monoisotopic Mass: 185.96803
Complexity: 85
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 9.2
Heavy Atom Count: 9
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: AAADcYBgIAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBAAAABqASAkAIyBoAABACAACBCAAACCAAgIAQIiAAGCKgMJiKEMRqAMCAkwBEIqheAQAAAAAAAAIAAAAAAAAABAAAAAAAAAAAAAA==

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3- bromoanisole