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2,3-Difluorobenzoic acid

2,3-Difluorobenzoic acid structure

CAS No:
4519-39-5
Formula:
C7H4F2O2
Chemical Name:
2,3-Difluorobenzoic acid
Synonyms:
Benzoic acid,2,3-difluoro-;2,3-Difluorobenzoic acid
Categories:
Organic Chemistry > Organic Fluorine Compound

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Description

white to off-white powder

2,3-Difluorobenzoic acid Basic Attributes

Molecular Weight：

158.1

Exact Mass：

158.10

BRN：

2640781

HScode：

2916399090

Characteristics

PSA：

37.3

XLogP3：

1.9

Appearance：

white to off-white powder

Density：

1.4±0.1 g/cm3

Melting Point：

164 °C

Boiling Point：

248.1°C at 760 mmHg

Flash Point：

103.9±21.8 °C

Refractive Index：

1.513

Water Solubility：

H2O: slightly soluble

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38-37/38-36

safety instructions：

26-37/39

Marks：

Hazard note：

Irritant

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

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 47 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

2,3-Difluorobenzoic acid Use and Manufacturing

Methods of Manufacturing

General procedure: Temperature control -65 ~ -60 ° C, Passing carbon dioxide into the reaction solution containing lithium 2, 3-difluorobenzene, The molar ratio of carbon dioxide to metal substitution reagent is 1.5:1, The incubation time was 4 hours.Add water to hydrolyze, The mass ratio of the added water to the reaction liquid containing lithium 2, 3-difluorobenzene is 1.5:1.The hydrolysis temperature is 15 to 20 °C.The organic solvent is then separated by heat distillation and concentrated and recovered.The temperature is controlled at 20 to 22 ° C and acidified with 10percent hydrochloric acid.The molar ratio of acid to metal-substituted reagent is 2:1.After the addition of the hydrochloric acid solution, the reaction was kept for 3 hours. Cool down to 0 ° C, The crystal obtained by suction filtration was washed with a buffer solution of pH=2.Then wash, Dry to obtain 2, 3-difluorobenzoic acid.The product obtained has a purity of 99.5percent and a product yield of 90percent.

Uses

Intermediate for medicine, pesticide, liquid crystal material.

Manufacturing Info：

Benzoic acid, 2,3-difluoro-: ACTIVE|PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Computed Properties

Molecular Weight:158.10
XLogP3:1.9
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:1
Exact Mass:158.01793569
Monoisotopic Mass:158.01793569
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Complexity:161
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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