1-Bromo-4-(trifluoromethoxy)benzene structure

3D Mol Similar

1-Bromo-4-(trifluoromethoxy)benzene

Iupac Name：1-bromo-4-(trifluoromethoxy)benzene

CAS No.: 407-14-7

Molecular Weight：241.00527

Modify Date.: 2022-11-29 12:30

Introduction:

Used as pesticide and pharmaceutical intermediate

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1. Names and Identifiers

1.1 Name: 1-Bromo-4-(trifluoromethoxy)benzene
1.2 Synonyms: 1-Bromo-4-[(trifluoromethyl)oxy]benzene 4-(TRIFLUOROMETHOXY)BROMOBENZENE 4-BROMO(TRIFLUOROMETHOXY)BENZENE 4-BROMO-ALPHA,ALPHA,ALPHA-TRIFLUOROANISOLE 4-Bromophenyl trifluoromethyl ether 4-Bromotrifluoromethoxybenzene 4-Trifluoromethoxy-1-bromobenzene 4-Trifluoromethoxybromobenzene 4-Trifluoromethoxyphenyl bromide Anisole, p-bromo-α,α,α-trifluoro- Benzene, 1-bromo-4-(trifluoromethoxy)- p-(Trifluoromethoxy)bromobenzene p-Bromo(trifluoromethoxy)benzene p-Bromophenyl trifluoromethyl ether P-BROMOTRIFLUOROMETHOXYBENZENE P-TRIFLUOROMETHOXY BROMOBENZENE TIMTEC-BB SBB006606

1.3 CAS No.: 407-14-7

1.4 CID: 521008

1.5 EINECS(EC#): 206-979-2

1.6 Molecular Formula: C7H4BrF3O (isomer)

1.7 Inchi: InChI=1S/C7H4BrF3O/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H

1.8 InChkey: SEAOBYFQWJFORM-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=CC=C1OC(F)(F)F)Br

1.10 Isomers Smiles: C1=CC(=CC=C1OC(F)(F)F)Br

2. Properties

2.1 Density: 1.622

2.1 Boiling point: 153-155℃

2.1 Refractive index: 1.46-1.462

2.1 Flash Point: 67℃

2.1 Precise Quality: 239.94000

2.1 PSA: 9.23000

2.1 logP: 3.34770

2.1 Solubility: 11.7mg/l

2.2 Appearance: Clear colorless to yellow Liquid

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: CLEAR COLOURLESS TO YELLOW LIQUID

2.5 Color/Form: Clear colorless to yellow

2.6 Water Solubility: 11.7 mg/L (20 C)

2.7 StorageTemp: Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

3. Use and Manufacturing

3.1 Methods of Manufacturing: The preparation method is based on the reaction of 4-bromophenoxy thiocarboxylic acid chloride with MoF3 to prepare the product.

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S37/39

4.1 Hazard Class: IRRITANT

4.1 Hazard Declaration: H302-H315-H319-H334-H335

4.1 RIDADR: UN 3082 9

4.1 Caution Statement: P261-P305 + P351 + P338-P342 + P311

4.1 WGK Germany: 1

4.1 Safety: Hazard Codes:?XnXiN
Risk Statements: 22-36/37/38-43-51/53?
R22: Harmful if swallowed
R36/37/38: Irritating to eyes, respiratory system and skin
R43: May cause sensitization by skin contact
R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment
Safety Statements: 26-36/37-61-37/39-36?
S26: In case of contact with eyes, rinse immediately with plenty of WATER and seek medical advice?
S36/37: Wear suitable protective clothing and gloves
S61: Avoid release to the environment. Refer to special instructions / safety data sheets
S37/39: Wear suitable gloves and eye/face protection
S36:Wear suitable protective clothing
RIDADR: UN 3082 9/PG 3
WGK Germany: 1
Hazard Note: Irritant
HazardClass: IRRITANT

4.2 Specification: ?1-Bromo-4-(trifluoromethoxy)benzene (CAS NO.407-14-7) is also called as 4-Bromo-alpha,alpha,alpha-trifluoroanisole ; 4-Bromo(trifluoromethoxy)benzene ; 4-(Trifluoromethoxy)bromobenzene ; P-trifluoromethoxy bromobenzene ; P-bromotrifluoromethoxybenzene ; Benzene, 1-bromo-4-(trifluoromethoxy)-? .

4.3 Toxicity: LD50 orally in Rabbit: > 2500 mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Respiratory sensitization, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H315 Causes skin irritation H319 Causes serious eye irritation H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P284 [In case of inadequate ventilation] wear respiratory protection. P271 Use only outdoors or in a well-ventilated area.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. 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. P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/... P312 Call a POISON CENTER/doctor/\u2026if 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

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 400 MHz in CDCl3

IR : liquid film

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

407-14-7Total: 7 Synthesis Route

456-55-3 153 Suppliers

407-14-7 251 Suppliers

Literatures:
JIANGSU HENGRUI MEDICINE CO., LTD.; SHANGHAI HENGRUI PHARMACEUTICAL CO., LTD.; Yang, Fanglong; Tang, Peng Cho; Dong, Qing; Tu, Wangyang; Fan, Jiang; Guan, Dongliang; Shen, Guangyuan; Wang, Yang; Yuan, Jijun; Zhang, Limin Patent: US2013/130997 A1, 2013 ; Location in patent: Paragraph 0150 ;
Yield: ~82%

106-41-2 191 Suppliers

407-14-7 251 Suppliers

Literatures:
Kanie, Kiyoshi; Tanaka, Yoichiro; Suzuki, Kazundo; Kuroboshi, Manabu; Hiyama, Tamejiro Bulletin of the Chemical Society of Japan, 2000 , vol. 73, # 2 p. 471 - 484
Yield: null

456-55-3 153 Suppliers

64115-88-4 139 Suppliers

407-14-7 251 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 109, p. 3708
Yield: ~13%

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8. Precursor and Product

precursor:

106-41-2

17151-49-4

143582-87-0

96898-10-1

456-55-3

product :

139301-27-2

34367-36-7

34367-37-8

196811-90-2

403646-47-9

587-18-8

160542-02-9

330-12-1

474709-28-9

773135-66-3

187669-62-1

659-28-9

108-90-7

332-25-2

71274-84-5

103962-05-6

456-55-3

461-82-5

706-27-4

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9. Other Information

9.0 Storage Conditions: The preparation method is based on the reaction of 4-bromophenoxy thiocarboxylic acid chloride with MoF3 to prepare the product.

10. Computational chemical data

Molecular Weight: 241.00527g/mol
Molecular Formula: C₇H₄BrF₃O
Compound Is Canonicalized: True
XLogP3-AA: 3.8
Exact Mass: 239.93976
Monoisotopic Mass: 239.93976
Complexity: 140
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
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: AAADcYBgIYAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwBAAAABqASAkBAwBoAABACAACBCAAACCAAgIAQIiAAGCKgMJiKEMRqAMCAkwBEIqheAQAAAABAAAAAAAAAAIAAAAAAAAAAAAAAAAA==