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2-Bromo-4-chlorophenol

2-Bromo-4-chlorophenol structure

CAS No:
695-96-5
Formula:
C6H4BrClO
Chemical Name:
2-Bromo-4-chlorophenol
Synonyms:
Phenol,2-bromo-4-chloro-;2-Bromo-4-chlorophenol;NSC 59695
Categories:
Pharmaceutical Intermediates > Anxiolytics

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Description

White to slightly beige low melting solid

2-Bromo-4-chlorophenol Basic Attributes

Molecular Weight：

207.451

Exact Mass：

207.45

EC Number：

211-785-6

NSC Number：

59695

DSSTox ID：

DTXSID20219733

HScode：

2908199090

Characteristics

PSA：

20.2

XLogP3：

3.2

Appearance：

White to slightly beige low melting solid

Density：

1.8±0.1 g/cm3

Melting Point：

31 °C

Boiling Point：

228-235 °C

Flash Point：

92.2±21.8 °C

Refractive Index：

1.619

Water Solubility：

methanol: 0.1 g/mL, clear

Storage Conditions：

Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Safety Information

Packing level：

I; II; III

Transport codes：

UN 2020 6.1/PG 3

wgk germany：

hazard class code：

R36/37/38

safety instructions：

S26-S28-S36/39-S24/25

Marks：

Xi:Irritant;

Stability/Shelf Life：

Stable at room temperature in closed containers under normal storage and handling conditions.

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H302 (11.11%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, 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 45 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

2-Bromo-4-chlorophenol Use and Manufacturing

General procedure: To a 10 mL round bottom flask equipped with a magnetic stir bar were added phenols or alkenes (0.1 mmol), CBrGeneral procedure: To a magnetic solution of aromatic compound (1 mmol)in acetonitrile (5 mL), OXBTEATB (0.233 g, 0.5 mmol) wasadded and stirred at room temperature for the appropriatetime (Table 1). The reaction was monitored by TLC (eluent:n-hexane/ethyl acetate: 5/1). The reaction mixture was transferredinto a separatory funnel after filtration of OXBTEABand was extracted with water (15 mL) and dichloromethane(20 mL). The organic layer was dried over anhydrousNa2SO4, and the solvent was concentrated in a rotary evaporator.The crude product was purified by passing it over acolumn of silica gel using a mixture of n-hexane and ethylacetate as the eluent. In order to regenerate the reagent, whitesolid was treated with liquid bromine. All the product structureswere confirmed by comparison of melting point or 1HNMR spectra with ones reported in the literature [29a-29e].General procedure: The general method for ultrasonically assisted brominationreaction is almost similar to conventional reaction as mentionedabove. A centimolar (0.01 mol) organic substrate (phenols, anilines, or acetanilides), 0.001 mol potassium halide(KBr), about 50 mg of dilute KHSO4, and hypervalent Cr(VI) reagent (IQCC or IQDC) were suspended in about30 mL solvent (DCE or ACN) in a previously cleaned roundbottom(R.B) flask placed in a sonicator. The reaction mixtureis sonicated at room temperature about 30–40 min. Progressof the reaction was monitored by TLC technique. Workupprocedure after completion of the reaction mixture is similarto the one described previously.

Computed Properties

Molecular Weight:207.45
XLogP3:3.2
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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