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4-Fluorobenzoic acid

4-Fluorobenzoic acid structure

CAS No:
456-22-4
Formula:
C7H5FO2
Chemical Name:
4-Fluorobenzoic acid
Synonyms:
Benzoic acid,4-fluoro-;Benzoic acid,p-fluoro-;4-Fluorobenzoic acid;p-Fluorobenzoic acid;NSC 10321
Categories:
Organic Chemistry > Organic Fluorine Compound

Description

white to light yellow crystal powder

4-Fluorobenzoic acid (p-fluorobenzoic acid) is an organic compound with the formula C7H5FO2. This colourless solid is a derivative of benzoic acid carboxylic acid. It is a synthetic intermediate.

4-fluorobenzoic acid is a fluorobenzoic acid carrying a fluoro substituent at position 4. It has a role as a bacterial xenobiotic metabolite. It is a conjugate acid of a 4-fluorobenzoate.

4-Fluorobenzoic acid Basic Attributes

Molecular Weight：

140.11

Exact Mass：

140.11

BRN：

1906922

EC Number：

207-259-0

UNII：

V5ROO2HOU4

NSC Number：

10321

DSSTox ID：

DTXSID9060023

HScode：

29163900

Characteristics

PSA：

37.3

XLogP3：

2.1

Appearance：

White to slightly yellow Crystalline Powder

Density：

1.3±0.1 g/cm3

Melting Point：

185 °C

Boiling Point：

117 °C

Flash Point：

107.2±19.8 °C

Refractive Index：

1.537

Water Solubility：

soluble in alcohol, hot water, methanol, and ether. Very slightly soluble in cold water.

Storage Conditions：

Store below +30°C.

Vapor Pressure：

0.00936mmHg at 25°C

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

22-41-36/37/38

safety instructions：

26-39-24/25-22-37/39-36

Marks：

Xn,Xi

Hazard note：

Irritant

Stability/Shelf Life：

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

Precautionary statement(s)：

P280-P305 + P351 + P338

Hazard Statements：

H302-H318

Caution Statement：

P280; P305 + P351 + P338

GHS Classification：

|Danger|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P280, P301+P312, P305+P351+P338, P310, P330, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Drug Information

MeSH Entry Terms：

4-fluorobenzoate

4-Fluorobenzoic acid Use and Manufacturing

Methods of Manufacturing

The preparation method is that p-fluorobenzaldehyde reacts with sodium borate (NaBO3·4H2O) in an acetic acid solution at a temperature of 40-50°C and reacts for about 1 hour to obtain the product.

Uses

P-Fluorobenzoic acid is an intermediate of the fungicide flumorph. Organic synthesis intermediates. Standard reagent for the determination of fluorine in organic microanalysis; used as pesticide and pharmaceutical intermediates; used for high-resolution charge density research

Manufacturing Info：

Benzoic acid, 4-fluoro-: ACTIVE

Computed Properties

Molecular Weight:140.11
XLogP3:2.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:140.02735756
Monoisotopic Mass:140.02735756
Topological Polar Surface Area:37.3
Heavy Atom Count:10
Complexity:128
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

Material

Carbon dioxide

Tetrafluoroboric acid

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