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Home> Encyclopedia > Hot Product Listed 3   > 3-Bromobenzotrifluoride
401-78-5 structure

3-Bromobenzotrifluoride

Iupac Name:1-bromo-3-(trifluoromethyl)benzene
CAS No.:401-78-5
EINECS(EC#): 206-932-6
Molecular Weight:225.008
Molecular Formula:C7H4BrF3 (isomer)
Names and Identifiers
Synonyms

1-bromo-3-(trifluoromethyl)benzene 1-bromo-3-trifluoromethylbenzene 1-bromo-3-trifluoromethyl-benzene 2-bromo-4-trifluoromethylbenzene 3-(trifluoromethyl)bromobenzene 3-(trifluoromethyl)-bromobenzene 3-(trifluoromethyl)phenyl bromide 3-brombenzotrifluorid 3-brombenzotrifluorid [czech] 3-bromo benzotrifluoride 3-bromo-1-(trifluoromethyl)benzene 3-bromo-1-trifluoromethylbenzene 3-bromo-5-(trifluoromethyl)benzene 3-bromo-5-trifluoromethylbenzene 3-bromo-alpha,alpha,alpha-toluene 3-bromo-alpha,alpha,alpha-trifluorotoluene 3-Bromobenzofluride 3-bromobenzotrifluiride 3-bromo-benzotrifluoride 3-bromobenzotrifluoride, 99% 3-bromobenzyltrifluoride 3-bromotrifluoromethylbenzene 3-bromo-trifluoromethylbenzene 3-Bromotrifluorotoluene 3-bromo-α,α,α-trifluorotoluene 3-trifluoromethyl phenyl bromide 3-trifluoromethyl-1-bromobenzene 3-trifluoromethylbromobenzene 3-trifluoromethyl-bromobenzene 3-trifluoromethylphenyl bromide A21328 AC-1780 AC1L1TW1 AC1Q4IVM AJ-30440 AKOS000121505 AM61955 AN-1538 AS03096 B0664 BC002191 BC675327 benzene, 1-bromo-3-(trifluoromethyl)- BR-44666 brn 1449557 CJ-28667 CM13189 CS-W019942 DTXSID1059947 einecs 206-932-6 F0001-1129 FT-0615207 I01-1580 JRD-0230 JSP006947 KB-30544 KS-00000KKO LS-154027 m-(trifluoromethyl)bromobenzene m-(trifluoromethyl)phenyl bromide M-5896 m-bromo trifluoro toluene m-bromo(trifluoromethyl)benzene m-bromo-.alpha.,.alpha.,.alpha.-trifluorotoluene m-bromo-.alpha.,.alpha.-trifluorotoluene m-bromo-a,a,a-trifluorotoluene m-bromo-alpha,alpha,alpha-trifluorotoluene m-bromobenzotrifluoride m-bromotrifluoromethylbenzene m-Bromotrifluorotoluene MCULE-1568508767 meta-bromobenzotrifluoride mfcd00000380 MOLPORT-000-151-740 m-trifluoromethylbromobenzene m-trifluoromethylphenyl bromide NNMBNYHMJRJUBC-UHFFFAOYSA-N nsc 9468 nsc9468 nsc-9468 RP27546 SC-04254 SCHEMBL4661 ST2417581 ST45021367 ST50406343 TL806345 toluene, .alpha.,.alpha.,.alpha.-trifluoro-3-bromo- toluene, alpha,alpha,alpha-trifluoro-3-bromo- toluene, m-bromo-.alpha.,.alpha.,.alpha.-trifluoro- toluene, m-bromo-|a,|a,|a-trifluoro- (6ci,7ci,8ci) toluene, m-bromo-alpha,alpha,alpha-trifluoro- toluene,.alpha.,.alpha.-trifluoro-3-bromo- W-106384 wln: fxffr ce ZINC1699999

Inchi
InChI=1S/C7H4BrF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
InChkey
NNMBNYHMJRJUBC-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC(=C1)Br)C(F)(F)F
Properties
Appearance
clear to slightly yellow liquid
Density
1.61
Melting Point
1 °C
Boiling Point
151-152℃
Vapour
4.67mmHg at 25°C
Refractive Index
1.472-1.474
Flash Point
43℃
HS Code
29036990
Storage temp
Flammables area
Safety and Handling
Hazard Codes
Xi
Risk Statements
R10;R36/37/38
Safety Statements
S16;S26;S37/39
HazardClass
3
Safety
Hazard Codes:Xi,F
Risk Statements:10-36/37/38
10:Flammable
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:23-24/25-37/39-26-16-36
23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)
24/25:Avoid contact with skin and eyes
37/39:Wear suitable protective clothing, gloves and eye/face protection
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
16:Keep away from sources of ignition - No smoking
36:Wear suitable protective clothing
RIDADR:UN 1993 3/PG 3
WGK Germany:3
HazardClass:3
PackingGroup:III
Hazard Note:Flammable
HS Code:29036990
PackingGroup
III
Transport
UN 1993 3/PG 3
Specification

The 3-Bromobenzotrifluoride, with its CAS registry number 401-78-5, has the IUPAC name of 1-bromo-3-(trifluoromethyl)benzene. For being a kind of clear colourless to slightly yellow liquid, its product categories are including Trifluoromethylbenzene serise; Fluorobenzene; Aromatic Hydrocarbons (substituted) & Derivatives; Miscellaneous; Bromine Compounds; Fluorine Compounds. As to its usage, it can be mainly used in the production of pesticides, pharmaceuticals, such as the synthetic weight-loss drugs fenfluramine and so on.

The physical properties of this chemical are as below: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.25; (4)ACD/LogD (pH 7.4): 3.25; (5)ACD/BCF (pH 5.5): 175.02; (6)ACD/BCF (pH 7.4): 175.02; (7)ACD/KOC (pH 5.5): 1403.49; (8)ACD/KOC (pH 7.4): 1403.49; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0; (13)Index of Refraction: 1.471; (14)Molar Refractivity: 38.92 cm3; (15)Molar Volume: 139.1 cm3; (16)Polarizability: 15.43×10-24 cm3; (17)Surface Tension: 26.2 dyne/cm; (18)Density: 1.617 g/cm3; (19)Flash Point: 43.3 °C; (20)Enthalpy of Vaporization: 37.23 kJ/mol; (21)Boiling Point: 151.5 °C at 760 mmHg; (22)Vapour Pressure: 4.67 mmHg at 25°C; (23)Exact Mass: 223.944847; (24)MonoIsotopic Mass: 223.944847; (25)Topological Polar Surface Area: 0; (26)Heavy Atom Count: 11; (27)Complexity: 132; (28)Covalently-Bonded Unit Count: 1.

Use of this chemical: 3-Bromobenzotrifluoride could react to produce 3,3'-bis-trifluoromethyl-biphenyl. This reaction could happen in the?condition?of? magnesium, CuCl2, and diethyl ether.

Production method of this chemical: trifluoromethyl-benzene could react to produce 3-Bromobenzotrifluoride. This reaction could?happen in the presence of the reagent of Br2, Ag2O, H2SO4.?


?
When you are dealing with this chemical, you should be very careful. For one thing, it is irritant which may cause inflammation to the skin or other mucous membranes. This chemical is irritating to eyes, respiratory system and skin. For another thing, it is highly flammable which may catch fire in contact with air, only needing brief contact with an ignition source, and it has a very low flash point or evolve highly flammable gases in contact with water.?

Therefore, you should take different measures to deal with different cases. Wear suitable protective clothing, gloves and eye/face protection and then avoid contacting with skin and eyes. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer) and then keep it away from sources of ignition - No smoking.?

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC(=CC(=C1)Br)C(F)(F)F
(2)InChI: InChI=1S/C7H4BrF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
(3)InChIKey: NNMBNYHMJRJUBC-UHFFFAOYSA-N?

Report

The 3-Bromobenzotrifluoride, with its CAS registry number 401-78-5, has the IUPAC name of 1-bromo-3-(trifluoromethyl)benzene. For being a kind of clear colourless to slightly yellow liquid, its product categories are including Trifluoromethylbenzene serise; Fluorobenzene; Aromatic Hydrocarbons (substituted) & Derivatives; Miscellaneous; Bromine Compounds; Fluorine Compounds. As to its usage, it can be mainly used in the production of pesticides, pharmaceuticals, such as the synthetic weight-loss drugs fenfluramine and so on.

The physical properties of this chemical are as below: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.25; (4)ACD/LogD (pH 7.4): 3.25; (5)ACD/BCF (pH 5.5): 175.02; (6)ACD/BCF (pH 7.4): 175.02; (7)ACD/KOC (pH 5.5): 1403.49; (8)ACD/KOC (pH 7.4): 1403.49; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0; (13)Index of Refraction: 1.471; (14)Molar Refractivity: 38.92 cm3; (15)Molar Volume: 139.1 cm3; (16)Polarizability: 15.43×10-24 cm3; (17)Surface Tension: 26.2 dyne/cm; (18)Density: 1.617 g/cm3; (19)Flash Point: 43.3 °C; (20)Enthalpy of Vaporization: 37.23 kJ/mol; (21)Boiling Point: 151.5 °C at 760 mmHg; (22)Vapour Pressure: 4.67 mmHg at 25°C; (23)Exact Mass: 223.944847; (24)MonoIsotopic Mass: 223.944847; (25)Topological Polar Surface Area: 0; (26)Heavy Atom Count: 11; (27)Complexity: 132; (28)Covalently-Bonded Unit Count: 1.

Use of this chemical: 3-Bromobenzotrifluoride could react to produce 3,3'-bis-trifluoromethyl-biphenyl. This reaction could happen in the?condition?of? magnesium, CuCl2, and diethyl ether.

Production method of this chemical: trifluoromethyl-benzene could react to produce 3-Bromobenzotrifluoride. This reaction could?happen in the presence of the reagent of Br2, Ag2O, H2SO4.?


?
When you are dealing with this chemical, you should be very careful. For one thing, it is irritant which may cause inflammation to the skin or other mucous membranes. This chemical is irritating to eyes, respiratory system and skin. For another thing, it is highly flammable which may catch fire in contact with air, only needing brief contact with an ignition source, and it has a very low flash point or evolve highly flammable gases in contact with water.?

Therefore, you should take different measures to deal with different cases. Wear suitable protective clothing, gloves and eye/face protection and then avoid contacting with skin and eyes. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer) and then keep it away from sources of ignition - No smoking.?

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC(=CC(=C1)Br)C(F)(F)F
(2)InChI: InChI=1S/C7H4BrF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
(3)InChIKey: NNMBNYHMJRJUBC-UHFFFAOYSA-N?

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H226 Flammable liquid and vapour

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Precursor and Product
Computational chemical data
  • Molecular Weight:225.008g/mol
  • Molecular Formula:C7H4BrF3
  • Compound Is Canonicalized:True
  • XLogP3-AA:4
  • Exact Mass:223.945
  • Monoisotopic Mass:223.945
  • Complexity:132
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:0A^2
  • Heavy Atom Count:11
  • 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: AAADcYBgAYAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGQBAAAABrACAGBAwAIAAAACA AiBCAAACAAAgAAQIiAAAAKgIICKAERCAIAAggAAIihcAgAAOAAAAEAAAAAAAAAAgAAAAAAAAAAAA AA==
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Recommended Suppliers
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  • Tel:86-21-34226250
  • Fax:86-21-34226250
  • Tel:86-755-33239182
  • Fax:86-755-33233381
  • Tel:86-21-61124658
  • Fax:86-21-61294103
  • Tel:86-188-74586545
  • Fax:86-27-83214668
  • Tel:86-312-18103315327
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