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5-Bromo-2-chlorophenol

5-Bromo-2-chlorophenol structure

CAS No:
183802-98-4
Formula:
C6H4BrClO
Chemical Name:
5-Bromo-2-chlorophenol
Synonyms:
Phenol,5-bromo-2-chloro-;5-Bromo-2-chlorophenol;3-Bromo-6-chlorophenol
Categories:
Chemical Reagents > Organic Reagents

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Description

Light yellow to White crystals

5-Bromo-2-chlorophenol Basic Attributes

Molecular Weight：

207.45

Exact Mass：

207.45

DSSTox ID：

DTXSID90356200

HScode：

29089990

Characteristics

PSA：

20.2

XLogP3：

3.1

Appearance：

Light yellow powder

Density：

1.788±0.06 g/cm3(Predicted)

Melting Point：

57 °C

Boiling Point：

230-234 °C @ Press: 744 Torr

Flash Point：

95.9±21.8 °C

Refractive Index：

1.619

Vapor Pressure：

0.0337mmHg at 25°C

Safety Information

hazard class code：

36/37/38-22

safety instructions：

26-36/37/39-36/37

Marks：

Xi,Xn

Hazard note：

Corrosive

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (71.43%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 7 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

5-Bromo-2-chlorophenol Use and Manufacturing

Preparation 5: 5 -Bromo-2-chloro-phenol; A solution of 5 -bromo-2-chloroanisole (20 g, 90.3 mmol) in dichloromethane (100 ml) at 0 'C under nitrogen was treated with borontribromide (1M in dichloromethane, 100 mL, 0.1 mol) dropwise over 2.5 hours. After 10 minutes the reaction was allowed to warm to RT and stirred for 18 hours. The reaction mixture was poured into water (200 mL) and ice (200 mL) and stirred for 30 minutes, dichloromethane (100 mL) was added and the organics separated. The aqueous phase was saturated with sodium chloride and re -extracted with dichloromethane (2x 200 mL). The combined organics were dried (MgSO EXAMPLE I EXAMPLE I Example 128: 1-(5-Chloro-4-cyclopropylmethoxy-2-f(E)-3-(at)7(at)4-fluoro-benzyl)-3-oxa-7 9(at) diaza-bicvdo13.3. llnon-9-vll-3-oxo-DroDenvl)-Dhenvl)-3-methvl-urea; a) 5-Bromo-2-chlorophenol; BBr3 (8.2ml; 84.9mmol) is added under stirring at 0-5°C to a solution of 5-bromo-2- chloroanisol (18.26g; 82.4mmol) in CH2CI2 (45 ml). The reaction mixture is stirred for 4h at room temp. , then poured on 2N NaOH/ice and washed with TBME twice. The aqueous phase is acidified with 2N HCI and extracted with TBME twice. The combined organic phases are dried over Na2S04, evaporated to dryness and rendered the title compound as colorless crystals (16.35 g; 95 percent). 1 H-NMR (400MHz; DMSO-d6), 8 (ppm) : 6.97 (dd, 1 H); 7.09 (d, 1 H); 7.26 (d, 1 H); 10.65 (bs, 1 H, OH).. MS (m/z) ES+: 210 (15) ; 208 (70, M+) ; 206 (50) ; 179 (20) ; 177 (15) ; 63 (100).

Computed Properties

Molecular Weight:207.45
XLogP3:3.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Exact Mass:205.91341
Monoisotopic Mass:205.91341
Topological Polar Surface Area:20.2
Heavy Atom Count:9
Complexity:99.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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