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2-AMINO-3-FLUOROPHENOL

2-AMINO-3-FLUOROPHENOL structure

CAS No:
53981-23-0
Formula:
C6H6FNO
Chemical Name:
2-AMINO-3-FLUOROPHENOL
Synonyms:
6-Fluoro-2-hydroxyaniline;Phenol, 2-aMino-3-fluoro-;2-Fluoro-6-hydroxyaniline;2-AMINO-3-FLUOROPHENOL
Categories:
Organic Chemistry > Organic Fluorine Compound

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2-AMINO-3-FLUOROPHENOL Basic Attributes

Molecular Weight：

127.12

Exact Mass：

127.043343

DSSTox ID：

DTXSID90382286

HScode：

2922299090

Characteristics

PSA：

46.2

XLogP3：

Density：

1.3±0.1 g/cm3

Melting Point：

126-127°

Boiling Point：

221.9°C at 760 mmHg

Flash Point：

88.0±23.2 °C

Refractive Index：

1.602

Safety Information

Packing level：

Ⅲ

Hazard category：

IRRITANT

Transport codes：

2512

hazard class code：

22-37/38-41

safety instructions：

26-39

Marks：

Xi,Xn

Hazard note：

Irritant

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 (100%): 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|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

2-AMINO-3-FLUOROPHENOL Use and Manufacturing

Step 1. 2-amino-3-fluorophenolStannous chloride, dihydrate (0.724 g, 3.18 mmol) was added to a solution of 3-fluoro-2-nitrophenol (0.100 g, 0.636 mmol, SynQuest) in THF (5.0 mL), and water (5.0 mL) and the mixture was heated to 80° C. for 40 min. Upon cooling to RT, the reaction was diluted with ethyl acetate and saturated sodium bicarbonate solution. The mixture was then filtered to remove the insoluble material and the layers were separated. The aqueous layer was extracted with ethyl acetate three times. The extracts were washed with brine, dried over sodium sulfate, decanted and concentrated to afford product which was used without further purification (65 mg, 80percent). LCMS (M+H)2- (Benzyloxy)-6-fluoroaniline (Step 2, 5. 00 g, 0.0230 mol) and 10percent palladium on carbon (0.5 g) in methanol (100 ml) are stirred under a hydrogen atmosphere (balloon) for 2 h. The catalyst is removed by filtration through a pad of celite and the filtrate concentrated to give pure product as a tan solid (2.9 g, 99percent); mp 125-6°C.Step 3: A. To a stirred solution of 2-fluoroaniline (3 ml_, 31.1 mmol) in a mixture of sulfuric acid (5.4 mL) and TFA (27 ml_) at O

Computed Properties

Molecular Weight:127.12
XLogP3:1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Exact Mass:127.043341977
Monoisotopic Mass:127.043341977
Topological Polar Surface Area:46.2
Heavy Atom Count:9
Complexity:99.1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes