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3-Bromobenzotrifluoride(CAS No. 401-78-5)

3-Bromobenzotrifluoride C7H4BrF3 (cas 401-78-5) Molecular Structure

401-78-5 Structure

Identification and Related Records

【Name】
3-Bromobenzotrifluoride
【Iupac name】
1-bromo-3-(trifluoromethyl)benzene
【CAS Registry number】
401-78-5
【Synonyms】
3-bromo-alpha,alpha,alpha-trifluorotoluene
3-Bromotrifluoromethylbenzene
3-Bromobenzofluride
m-Bromotrifluorotoluene
m-Bromobenzotrifluoride
3-Bromotrifluorotoluene
3-bromo-α,α,α-trifluorotoluene
【EINECS(EC#)】
206-932-6
【Molecular Formula】
C7H4BrF3 (Products with the same molecular formula)
【Molecular Weight】
225.01
【Inchi】
InChI=1/C7H4BrF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
【InChIKey】
NNMBNYHMJRJUBC-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=CC(=C1)Br)C(F)(F)F
【MOL File】
401-78-5.mol

Chemical and Physical 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℃
【Water】
Moderately soluble
【HS Code】
29036990
【Storage temp】
Flammables area
【Computed Properties】
Molecular Weight:225.00587 [g/mol]
Molecular Formula:C7H4BrF3
XLogP3:4
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:0
Exact Mass:223.944847
MonoIsotopic Mass:223.944847
Topological Polar Surface Area:0
Heavy Atom Count:11
Formal Charge:0
Complexity:132
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:1
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R10;R36/37/38
【Safety Statements 】
S16;S26;S37/39
【HazardClass】
3
【Hazard Note】
Flammable
【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?

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