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161957-55-7

161957-55-7 structure

CAS No:
161957-55-7
Formula:
C7H4ClFO2
Chemical Name:
161957-55-7
Categories:
Organic Chemistry > Organic Fluorine Compound

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161957-55-7 Basic Attributes

Molecular Weight：

174.555

Exact Mass：

173.988388

NSC Number：

190683

HScode：

2916399090

Characteristics

PSA：

37.3

XLogP3：

2.2

Appearance：

white to light yellow crystal powder

Density：

1.5±0.1 g/cm3

Melting Point：

177-180 °C(lit.)

Boiling Point：

298.2°C at 760 mmHg

Flash Point：

122.5±21.8 °C

Refractive Index：

1.558

Vapor Pressure：

0.00198mmHg at 25°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R20/21/22

safety instructions：

S22-S24/25

Marks：

Xi:Irritant;

Precautionary statement(s)：

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

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 8 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

161957-55-7 Use and Manufacturing

To an ice-cooled solution of sodium chlorite (6.81 g, 75.68 mmol) in water (30 mL) was added a solution of 3-Chloro-2-fluoro-benzaldehyde (3 g, 18.92 mmol) in acetone (75 mL) and the reaction mixture was stirred for 5 mm. To the resulting reaction mixture was added sulphamic acid (5.50 g, 56.76 1 mmol) in one lot at 0 °C and stirring continued for 30 mm. Progress of the reaction was monitored by TLC. After completion, the reaction mixture wasdiluted with water (5 mL) and filtered. Filtrate was extracted with ethyl acetate (3 x 50 mL), combined organic layer was dried over anhydrous sodium sulphate, filtered and concentrated under reduced pressure to get 3-chloro-2-fluoro-benzoic acid (3.2 g, 97percent) as white solid. LC-MS:172.9(M-H).3L bottle take four reflux means of 2-fluoro-3-chlorobenzonitrile 437g, water 500g, concentrated sulfuric acid, 1248g, acetic acid 21g, slowly warmed to reflux and reflux temperature of about 155 , heat the reaction 5h, the control sample, the raw material ≤1percent, the reaction was stopped, cooled to 50 , dropping water 750g, stirred for 1h and then cooled to 10 , filtration, the filter cake with the amount of water rinsed, drained, dried was 458.5g, content ≥99percent, yield 93.5percent.

Computed Properties

Molecular Weight:174.55
XLogP3:2.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:173.9883852
Monoisotopic Mass:173.9883852
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Complexity:163
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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