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1-Bromo-4-(trifluoromethoxy)benzene structure
1-Bromo-4-(trifluoromethoxy)benzene structure

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:?HarmfulXnIrritantXiDangerousN
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

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==
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