CAS No.620-13-3,3-Methylbenzyl bromide Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	620-13-3
Name:	3-Methylbenzyl bromide
Article Data:	52

Formula:	C₈H₉Br
Molecular Weight:	185.063
Synonyms:	m-Xylene, a-bromo- (6CI,7CI,8CI);1-(Bromomethyl)-3-methylbenzene;3-(Bromomethyl)toluene;3-Methylbenzylbromide;NSC 60146;m-Methylbenzyl bromide;m-Xylyl bromide;a-Bromo-m-xylene;
EINECS:	210-625-2
Density:	1.37 g/cm³
Melting Point:	18ºC
Boiling Point:	211.5 °C at 760 mmHg
Flash Point:	82.2 °C
Solubility:	practically insoluble in water
Appearance:	clear colorless to light yellow liquid
Hazard Symbols:	C
Risk Codes:	20/22-34-20/21/22
Safety:	26-27-36/37/39-45-7/9
Transport Information:	UN 1701 6.1/PG 2
PSA:	0.00000
LogP:	2.88990

Synthetic route

: 620-13-3
1-bromomethyl-3-methyl-benzene

Conditions

Conditions	Yield
With N-Bromosuccinimide; trityl tetrafluoroborate In dichloromethane; benzene at 20℃; Irradiation; Inert atmosphere; chemoselective reaction;	92%
With dibenzoyl peroxide In ethyl acetate for 3.5h; Reflux;	75%
With hydrogen bromide; dihydrogen peroxide In water at 0℃; Incandescent lamp light;	71.1%

: 620-23-5
m-tolyl aldehyde

: 620-13-3
1-bromomethyl-3-methyl-benzene

Conditions

Conditions	Yield
With bromine; trimethylamine borane In chloroform at 0 - 5℃; for 0.0333333h;	92%
Multi-step reaction with 2 steps 1: sodium tetrahydroborate / methanol / 0.5 h / 20 °C 2: phosphorus tribromide / dichloromethane / 0.5 h / 0 °C View Scheme
Multi-step reaction with 2 steps 1: sodium tetrahydroborate; methanol / 0.17 h / 0 °C 2: phosphorus tribromide / diethyl ether / 3 h / 0 - 20 °C View Scheme
Multi-step reaction with 2 steps 1: sodium tetrahydroborate / methanol / 2 h / 0 °C 2: phosphorus tribromide / diethyl ether / 0.5 h / 0 °C View Scheme

: 108-38-3
m-xylene

A: 620-13-3
1-bromomethyl-3-methyl-benzene

B: 626-15-3
1,3-bis-(bromomethyl)benzene

Conditions

Conditions	Yield
With hydrogen bromide; dihydrogen peroxide In water at 20℃; Irradiation;	A 73% B 11%
With N-Bromosuccinimide for 0.15h; microwave irradiation;	A 40% B 42%
With bromine In water Irradiation;	A 40 % Chromat. B 53 % Chromat.

: 108-38-3
m-xylene

A: 583-70-0
1-bromo-2,4-dimethylbenzene

B: 620-13-3
1-bromomethyl-3-methyl-benzene

Conditions

Conditions	Yield
With sodium bromate; sodium hydrogensulfite In cyclohexane; water at 20℃; for 4h; Bromination;	A 1% B 64%
With sodium bromate; sodium hydrogensulfite In water; acetonitrile at 20℃; for 4h; Bromination;	A 57% B n/a
With N-Bromosuccinimide at 150℃; under 2625.26 Torr; for 0.0666667h; microwave irradiation;	A 1.5 % Chromat. B 56 % Chromat.

: 36583-13-8
3-methylbenzyl Co(III)(dmgH)2py

: 75-62-7
Bromotrichloromethane

A: bromo Co(III)(dmgH)2py

B: 67-72-1
hexachloroethane

C: 620-13-3
1-bromomethyl-3-methyl-benzene

D: 1-Methyl-3-(2,2,2-trichloro-ethyl)-benzene

Conditions

Conditions	Yield
In chloroform Excess of CHCl3, 55°C for 5 h;; detected by NMR spectra and GLC;;	A n/a B n/a C 45% D 55%

...Expand

m-MeC6H4CH2Co(dmgH)2Py: m-MeC6H4CH2Co(dmgH)2Py

A: 620-13-3
1-bromomethyl-3-methyl-benzene

B: 27561-50-8
1-bromo-2-(bromomethyl)-4-methylbenzene

Conditions

Conditions	Yield
With bromine In chloroform Ambient temperature;	A 50% B 50%

: m-methylbenzyl-p-methylphenyldimethylammonium bromide

A: 620-13-3
1-bromomethyl-3-methyl-benzene

B: 99-97-8
Dimethyl-p-toluidine

Conditions

Conditions	Yield
In acetone at 45℃; Rate constant; Equilibrium constant;

: m-methylbenzyl-m-methylphenyldimethylammonium bromide

A: 121-72-2
N,N-dimethyl-m-toluidine

B: 620-13-3
1-bromomethyl-3-methyl-benzene

Conditions

Conditions	Yield
In acetone at 45℃; Rate constant; Equilibrium constant;

: m-methylbenzyl-p-bromophenyldimethylammonium bromide

A: 620-13-3
1-bromomethyl-3-methyl-benzene

B: 586-77-6
4-bromo-N,N-dimethylaniline

Conditions

Conditions	Yield
In acetone at 45℃; Rate constant; Equilibrium constant;

: m-methylbenzyl-m-chlorophenyldimethylammonium bromide

A: 620-13-3
1-bromomethyl-3-methyl-benzene

B: 6848-13-1
3-chloro-N,N-dimethylaniline

Conditions

Conditions	Yield
In acetone at 45℃; Rate constant; Equilibrium constant;

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Specification

The IUPAC name of m-Methylbenzyl bromide is 1-(bromomethyl)-3-methylbenzene. With the CAS registry number 620-13-3, it is also named as m-Xylene, alpha-bromo-. The product's categories are Methyl Halides; Phenyls & Phenyl-Het; Benzyl; Phenyls & Phenyl-Het. It is clear colorless to light yellow liquid practically insoluble in water. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.38; (4)ACD/LogD (pH 7.4): 3.38; (5)#H bond acceptors: 0; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Index of Refraction: 1.56; (9)Molar Refractivity: 43.72 cm³; (10)Molar Volume: 135.2 cm³; (11)Polarizability: 17.33×10^-24 cm³; (12)Surface Tension: 37.1 dyne/cm; (13)Flash Point: 82.2 °C; (14)Enthalpy of Vaporization: 42.96 kJ/mol; (15)Boiling Point: 211.5 °C at 760 mmHg; (16)Vapour Pressure: 0.264 mmHg at 25°C; (17)Rotatable Bond Count: 1; (18)Exact Mass: 183.988763; (19)MonoIsotopic Mass: 183.988763; (20)Heavy Atom Count: 9; (21)Complexity: 80.6.

Preparation of m-Methylbenzyl bromide: It can be obtained by 1,3-dimethyl-benzene. The reaction time is 2.5 hours.

Uses of m-Methylbenzyl bromide: It can react with triphenylphosphane to get (3-methyl-benzyl)-triphenyl-phosphonium; bromide. This reaction needs reagent N, N-dichloro-p-toluenesulfonamide and solvent acetonitrile at temperature of 55 °C. The reaction time is 4.0 hours. The yield is 80%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
1. SMILES:Cc1cccc(CBr)c1
2. InChI:InChI=1/C8H9Br/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3
3. InChIKey:FWLWTILKTABGKQ-UHFFFAOYAZ