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4-Chloronicotinic acid

4-Chloronicotinic acid structure

CAS No:
10177-29-4
Formula:
C6H4ClNO2
Chemical Name:
4-Chloronicotinic acid
Synonyms:
4-CHLOROPYRIDINE-3-CARBOXYLIC ACID;4-CHLORO-3-PYRIDINECARBOXYLIC ACID;4-CHLORONICOTINIC ACID;IFLAB-BB F1926-0029;4-Chloro-3-pyridinecarboxylic;4-CHLORONICOTINIC ACID,99%;4-Choronicotinic acid;4-Chloronicotinic acid ,97%
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

White to light brown solid

4-Chloronicotinic acid Basic Attributes

Molecular Weight：

157.55

Exact Mass：

156.993057

BRN：

9255849

DSSTox ID：

DTXSID00355921

HScode：

29333990

Characteristics

PSA：

50.2

XLogP3：

Appearance：

yellow powder

Density：

1.470±0.06 g/cm3(Predicted)

Melting Point：

139-143 °C

Boiling Point：

301.9±22.0 °C(Predicted)

Flash Point：

136.4±22.3 °C

Refractive Index：

1.590

Water Solubility：

Soluble in organic solvents at 20 deg C

Storage Conditions：

Keep Cold

Vapor Pressure：

0.000454mmHg at 25°C

Safety Information

Packing level：

III

Hazard category：

IRRITANT, KEEP COLD

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

22-36/37/38

safety instructions：

26-36

Marks：

Xn,Xi

Hazard note：

Irritant

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H302-H315-H319-H335

GHS Classification：

|Warning|H302 (85.71%): 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 49 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4-Chloronicotinic acid Use and Manufacturing

4-Chloro-nicotinic acidCl O A λ OH [00241] Following the procedures of Guillier et al (1995) J. Org. Chem. 60(2):292-6, to a cold (-78Following the procedures of Guillier et al (1995) J. Org. Chem. 60(2):292-6, to a cold (-78As above, 4-chloropyridine 1 is obtained by neutralization of 4-chloropyridine hydrochloride with 10percent NaOH as described in SCHMID 4-Chloropyridine hydrochloride (25 g) is neutralized with aq. NaA mixture of the 5.9 g of product from step a) above, (42 mmol, 1 eq.) with 6.6 g of potassium permanganate (42 mmol, 1 eq.) in 200 ml of water is reflux heated for 3 hrs. The mixture is then hot-filtered and the residue is washed with 500 ml of hot water. The combined filtrate is concentrated to 50 ml, the pH is adjusted to 3 with 1N HCl and the solution is reconcentrated. This solution is placed at 4° C. for the crystallization of the product which is filtered and dried. 3.71 g (56percent) of the desired acid is obtained. NMR (

Computed Properties

Molecular Weight:157.55
XLogP3:1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:156.9930561
Monoisotopic Mass:156.9930561
Topological Polar Surface Area:50.2
Heavy Atom Count:10
Complexity:140
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Tetrahydrofuran

Carbon dioxide

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