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2-BROMO-6-METHOXY-PHENOL

2-BROMO-6-METHOXY-PHENOL structure

CAS No:
28165-49-3
Formula:
C7H7BrO2
Chemical Name:
2-BROMO-6-METHOXY-PHENOL
Synonyms:
2-BROMO-6-METHOXY-PHENOL;2-Bromo-6-methoxyphenol, 98+%;6-broMo-2-Methoxyphenol;3-Bromo-2-hydroxyanisole;6-Bromoguaiacol
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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2-BROMO-6-METHOXY-PHENOL Basic Attributes

Molecular Weight：

203.03

Exact Mass：

201.962936

DSSTox ID：

DTXSID00452141

HScode：

2909500000

Characteristics

PSA：

29.5

XLogP3：

1.9

Density：

1.6±0.1 g/cm3

Melting Point：

62-65°C

Boiling Point：

146°C/4mmHg(lit.)

Flash Point：

86.5±21.8 °C

Refractive Index：

1.578

Water Solubility：

Slightly soluble in water.

Vapor Pressure：

0.081mmHg at 25°C

Safety Information

Hazard category：

IRRITANT

hazard class code：

36/37/38

safety instructions：

26-37

Marks：

Precautionary statement(s)：

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

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 6 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

2-BROMO-6-METHOXY-PHENOL Use and Manufacturing

A solution of phenol 46 (4.38 g, 21.57 mmol) and pyridine (3.41 g, 3.47 mL, 43.14 mmol) in CH2Cl2 (120 mL) was cooled to 0 C. Neat triflic anhydride (Tf2O) (7.31 g, 4.35 mL, 25.88 mmol) was added, and the reaction mixture was stirred for 1 h. H2O (100 mL) was added, and the layers were separated. The organic layer was washed with aqueous CuSO4 (1 M, 1×100 mL) dried (Na2SO4), filtered, and concentrated under reduced pressure. The crude oil was purified by flash chromatography eluting with EtOAc/hexanes (1:10) to provide 6.83 g (94 %) of 47 as a clear oil: 1H NMR (600 MHz) delta 7.22 (dd, J=1.5, 8.2Hz, 1H), 7.18 (t, J=8.2Hz, 1H), 6.97 (dd, J=2.5, 8.2Hz, 1H), 3.91 (s, 3H); 13C NMR (150 MHz) delta 152.6, 137.0, 129.3, 125.3, 118.6 (q, J=321Hz), 116.9, 112.0, 56.4; IR (film) 1595, 1475, 1300, 1282, 1210, 1136, 1036, cm-1; HRMS (ESI) m/z calc for NaC8H679BrF3O4S+ (M+Na), 356.9014; found, 356.9026.

Computed Properties

Molecular Weight:203.03
XLogP3:1.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:201.96294
Monoisotopic Mass:201.96294
Topological Polar Surface Area:29.5
Heavy Atom Count:10
Complexity:108
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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2-Bromo-6-methoxyphenol

CAS No.: 28165-49-3

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CAS No.: 28165-49-3

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