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3-Bromobenzotrifluoride structure
3-Bromobenzotrifluoride structure

3-Bromobenzotrifluoride

Iupac Name:1-bromo-3-(trifluoromethyl)benzene
CAS No.:401-78-5
Molecular Weight:225.008
1. Names and Identifiers
1.1 Name
3-Bromobenzotrifluoride
1.2 Synonyms

1-Bromo-3-(trifluoromethyl)benzene 2-Bromo-4-trifluoromethylbenzene 3-(Trifluoromethyl)-1-bromobenzene 3-(Trifluoromethyl)bromobenzene 3-(Trifluoromethyl)phenyl bromide 3-Bromo-1-trifluoromethylbenzene 3-bromo-alpha,alpha,alpha-trifluorotoluene 3-Bromobenzofluride 3-Bromobenzyltrifluoride 3-Bromotrifluoromethylbenzene 3-Bromotrifluorotoluene 3-Bromo-α,α,α-trifluorotoluene Benzene, 1-bromo-3-(trifluoromethyl)- m-(Trifluoromethyl)bromobenzene m-(Trifluoromethyl)phenyl bromide m-Bromo(trifluoromethyl)benzene m-Bromobenzotrifluoride m-Bromotrifluorotoluene m-Bromo-α,α,α-trifluorotoluene NSC 9468 Toluene, m-bromo-α,α,α-trifluoro- α,α,α-Trifluoro-m-tolyl bromide

1.3 CAS No.
401-78-5
1.4 CID
9817
1.5 EINECS(EC#)
206-932-6
1.6 Molecular Formula
C7H4BrF3 (isomer)
1.7 Inchi
InChI=1S/C7H4BrF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
1.8 InChkey
NNMBNYHMJRJUBC-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC(=CC(=C1)Br)C(F)(F)F
1.10 Isomers Smiles
C1=CC(=CC(=C1)Br)C(F)(F)F
2. Properties
3.1 Density
1.61
3.1 Melting point
1 °C
3.1 Boiling point
151-152℃
3.1 Refractive index
1.472-1.474
3.1 Flash Point
43℃
3.1 Vapour pressure
4.67mmHg at 25°C
3.1 Precise Quality
223.94500
3.1 PSA
0.00000
3.1 logP
3.46790
3.1 Appearance
clear to slightly yellow liquid
3.2 Chemical Properties
CLEAR COLOURLESS TO SLIGHTLY YELLOW LIQUID 3-Bromobenzotrifluoride Preparation Products And Raw materials Raw materials
3.3 Color/Form
Clear colorless to slightly yellow
3.4 StorageTemp
Flammables area
3. Use and Manufacturing
4.1 Storage
Ambient temperatures.
4. Safety and Handling
5.1 Hazard Codes
Xi
5.1 Risk Statements
R10;R36/37/38
5.1 Safety Statements
S16;S26;S37/39
5.1 Packing Group
III
5.1 Hazard Class
3
5.1 RIDADR
UN 1993 3/PG 3
5.1 WGK Germany
3
5.1 RTECS
XS7970000
5.1 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?

5.2 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
5.3 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?

5. 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

9. Computational chemical data
  • Molecular Weight:225.008g/mol
  • Molecular Formula:C7H4BrF3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:223.94485
  • Monoisotopic Mass:223.94485
  • Complexity:132
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:0
  • 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
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