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| CAS No.: | 10177-29-4 |
|---|---|
| Name: | 4-Chloronicotinic acid |
| Molecular Structure: | |
|
|
|
| Formula: | C6H4ClNO2 |
| Molecular Weight: | 157.556 |
| Synonyms: | 4-chloro-3-pyridine carboxylic acid;4-chloro-pyridine-3-carboxylic acid;4-chloro-Nicotinic acid;4-Chloro-3-pyridinecarboxylic acid;4-Chloropyridine-3-carboxylic acid;3-Pyridinecarboxylic acid, 4-chloro-; |
| EINECS: | -0 |
| Density: | 1.47 g/cm3 |
| Melting Point: | 139-143 °C |
| Boiling Point: | 301.9 °C at 760 mmHg |
| Flash Point: | 136.4 °C |
| Appearance: | yellow powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 50.19000 |
| LogP: | 1.43320 |
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- 361456-36-2METHYL (R)-(+)-ISOCYANATO-3-PHENYLPROPI&
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- 50288-62-5threo-Phenyl-2-piperidyl acetamide
- 82993-81-5D-threo-Ritalinic acid hydrochloride
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- 1219080-61-1IMIDAZOLE-2-BORONIC ACID
| Conditions | Yield |
|---|---|
| With lithium diisopropyl amide In tetrahydrofuran 1.) -78 deg C, 20 min, 2.) 18 h; | 96% |
| Stage #1: 4-Chloropyridine With lithium diisopropyl amide In tetrahydrofuran; hexane at -78℃; Inert atmosphere; Stage #2: carbon dioxide In tetrahydrofuran; hexane | 80% |
| Stage #1: 4-Chloropyridine With lithium diisopropyl amide In tetrahydrofuran; hexanes at -78℃; Inert atmosphere; Stage #2: carbon dioxide In tetrahydrofuran; hexanes | |
| Stage #1: 4-Chloropyridine With lithium diisopropyl amide In tetrahydrofuran at -78℃; Stage #2: carbon dioxide In tetrahydrofuran at -78 - 20℃; Product distribution / selectivity; | |
| Stage #1: 4-Chloropyridine With lithium diisopropyl amide In tetrahydrofuran at -78℃; Stage #2: carbon dioxide In tetrahydrofuran at -78℃; |
- 10177-29-4
4-chloronicotinic acid
| Conditions | Yield |
|---|---|
| With Amberlyst(R) IR-200 In methanol at 20℃; for 0.25h; | 75% |
- 1681-36-3
4-chloro-3-methylpyridine
- 10177-29-4
4-chloronicotinic acid
| Conditions | Yield |
|---|---|
| With potassium permanganate In water at 80 - 90℃; for 4h; | 65% |
- 124-38-9
carbon dioxide
- 10177-29-4
4-chloronicotinic acid
| Conditions | Yield |
|---|---|
| Stage #1: 4-Chloropyridine With lithium diisopropyl amide In tetrahydrofuran; hexanes at -78℃; for 1h; Stage #2: carbon dioxide In tetrahydrofuran; hexanes at -78 - 20℃; | 61% |
| Stage #1: 4-Chloropyridine With lithium diisopropyl amide In tetrahydrofuran; hexanes at -78℃; for 1h; Stage #2: carbon dioxide In tetrahydrofuran; hexanes | 61% |
| Conditions | Yield |
|---|---|
| Stage #1: 4-chlorpyridine hydrochloride With sodium carbonate In water Stage #2: With n-butyllithium; N-ethyl-N,N-diisopropylamine In tetrahydrofuran at -78℃; for 1h; Inert atmosphere; Stage #3: carbon dioxide In tetrahydrofuran at 20℃; for 12h; Inert atmosphere; | 57% |
- 114077-82-6
4-chloronicotinaldehyde
- 10177-29-4
4-chloronicotinic acid
| Conditions | Yield |
|---|---|
| With potassium permanganate In water for 3h; Heating / reflux; | 56% |
| With potassium permanganate In water; acetonitrile |
- 609-70-1
4-hydroxynicotinic acid
- 10177-29-4
4-chloronicotinic acid
| Conditions | Yield |
|---|---|
| With thionyl chloride anschliessende Hydrolyse; |
- 2398-81-4
Nicotinic acid N-oxide
- 10026-13-8, 874483-75-7
phosphorus pentachloride
- 10025-87-3, 12599-09-6, 63736-95-8
trichlorophosphate
A
- 2942-59-8
2-chloronicotinic acid
B
- 10177-29-4
4-chloronicotinic acid
A
- 2942-59-8
2-chloronicotinic acid
B
- 10177-29-4
4-chloronicotinic acid
| Conditions | Yield |
|---|---|
| With phosphorus pentachloride; trichlorophosphate |
- 59-67-6
nicotinic acid
A
- 10177-29-4
4-chloronicotinic acid
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: BuLi; 2,2,6,6-tetramethylpiperidine / tetrahydrofuran; hexane / 0.67 h / -75 - -55 °C 1.2: 79 percent / hexachloroethane / tetrahydrofuran; hexane / -55 - 20 °C 2.1: 75 percent / Amberlyst(R) IR-200 / methanol / 0.25 h / 20 °C View Scheme |
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Specification
The IUPAC name of 4-Chloronicotinic acid is 4-chloropyridine-3-carboxylic acid. With the CAS registry number 10177-29-4, it is also named as 3-Pyridinecarboxylic acid, 4-chloro-. The product's categories are Blocks; Carboxes; Pyridines; Pyridines, Pyrimidines, Purines and Pteredines; Pharmacetical; Pyridine Series; Carboxylic Acids; Chiral Chemicals. It is yellow powder which should be sealed in the container and kept cold in the dry place.
The other characteristics of 4-Chloronicotinic acid can be summarized as: (1)ACD/LogP: 0.14; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 39.19 Å2; (11)Index of Refraction: 1.59; (12)Molar Refractivity: 36.16 cm3; (13)Molar Volume: 107.1 cm3; (14)Polarizability: 14.33×10-24 cm3; (15)Surface Tension: 61 dyne/cm; (16)Enthalpy of Vaporization: 57.24 kJ/mol; (17)Vapour Pressure: 0.000454 mmHg at 25°C; (18)Rotatable Bond Count: 1; (19)Exact Mass: 156.993056; (20)MonoIsotopic Mass: 156.993056; (21)Topological Polar Surface Area: 50.2; (22)Heavy Atom Count: 10; (23)Complexity: 140.
When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:c1cncc(c1Cl)C(=O)O
2. InChI:InChI=1/C6H4ClNO2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H,9,10)
3. InChIKey:IMRGVWZLCZERSQ-UHFFFAOYAL