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Cas Database |
| Name |
Pyridine hydrochloride |
EINECS | 211-027-4 |
| CAS No. | 628-13-7 | Density | 1.34 g/cm3 |
| PSA | 12.89000 | LogP | 1.88360 |
| Solubility | 85 g/100 mL in water | Melting Point |
145-147 °C(lit.) |
| Formula | C5H6ClN | Boiling Point | 115.3 °C at 760 mmHg |
| Molecular Weight | 115.562 | Flash Point | 20 °C |
| Transport Information | N/A | Appearance | white to tan crystals |
| Safety | 26-36-37/39 | Risk Codes | 20/21/22-36/37/38-22 |
| Molecular Structure |
|
Hazard Symbols |
 Xn,  Xi
|
| Synonyms |
Pyridine,hydrochloride (6CI,8CI,9CI);Pyridine, compd. with hydrogen chloride (1:1);Pyridinium chloride;Pyridinium monohydrochloride; |
Article Data | 170 |
Pyridine hydrochloride Synthetic route
- 110-86-1
pyridine
- 31562-43-3
tert-butylsulfinyl chloride
A
- 628-13-7
pyridine hydrochloride
B
- 67-64-1
acetone
D
- 75-65-0
tert-butyl alcohol
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide In chloroform at 20℃; for 2h; Further byproducts given; | A 100% B 20% C 40% D 55% |
- 31562-43-3
tert-butylsulfinyl chloride
- 68409-52-9
tert-butyl hydrodisulfide
A
- 62383-66-8
tert-butylsulfenic tert-butylsulfinic dithioanhydride
B
- 628-13-7
pyridine hydrochloride
| Conditions | Yield |
|---|---|
| With pyridine In chloroform at 20℃; for 2h; | A 90% B 100% |
- 54562-14-0
z,z,z-octadeca-6,9,12-trienoyl chloride
- 56-81-5
glycerol
A
- 628-13-7
pyridine hydrochloride
B
- 14465-68-0
tri-γ-linolenin
| Conditions | Yield |
|---|---|
| With pyridine; dmap In dichloromethane at 20 - 35℃; | A n/a B 96.3% |
| Stage #1: z,z,z-octadeca-6,9,12-trienoyl chloride; glycerol With pyridine In dichloromethane at 35℃; Stage #2: dmap In dichloromethane at 20℃; Product distribution / selectivity; | A n/a B 65% |
| Conditions | Yield |
|---|---|
| With chlorosulfonic acid In dichloromethane at 0℃; for 0.5h; | A n/a B 95% |
- 110-86-1
pyridine
- 95058-77-8
2-deoxy-2,2-difluoro-1-carbonylribose
- 75-36-5
acetyl chloride
A
- 946424-26-6
2-deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-diacetate
B
- 628-13-7
pyridine hydrochloride
| Conditions | Yield |
|---|---|
| With dmap In ethyl acetate at 60 - 65℃; | A 94% B n/a |
- 933-88-0
ortho-toluoyl chloride
- 58-61-7
adenosine
A
- 628-13-7
pyridine hydrochloride
B
- 104579-36-4
N6,2',3',5'-tetra-O-toluoyladenosine
C
- 527-85-5
o-Methylbenzamid
| Conditions | Yield |
|---|---|
| With methanol; ammonia In pyridine at 0℃; | A n/a B 93% C n/a |
- 110-86-1
pyridine
- 866108-64-7
(2Z,4R,5R)-3-amino-4,5-dimethyl-oct-2-enoic acid ethyl ester
- 75-36-5
acetyl chloride
A
- 866108-66-9
(2Z,4R,5R)-3-acetylamino-4,5-dimethyl-oct-2-enoic acid ethyl ester
B
- 628-13-7
pyridine hydrochloride
| Conditions | Yield |
|---|---|
| In dichloromethane at -20 - 0℃; for 2.5h; | A 93% B n/a |
- 110-86-1
pyridine
- 95058-77-8
2-deoxy-2,2-difluoro-1-carbonylribose
- 103-80-0
phenylacetyl chloride
A
- 946424-25-5
2-deoxy-2,2-difluoro-D-erythro-pentofuranos-1-ulose-3,5-bis(phenylacetate)
B
- 628-13-7
pyridine hydrochloride
| Conditions | Yield |
|---|---|
| With dmap In ethyl acetate at 60 - 65℃; | A 92.9% B n/a |
| Conditions | Yield |
|---|---|
| With acetyl chloride In methanol; diethyl ether at 0℃; for 1h; Inert atmosphere; | 92% |
| With chlorosulfonic acid In 1,2-dichloro-ethane at 25℃; Thermodynamic data; ΔH(formation of product); | |
| With hydrogenchloride In 1,2-dichloro-ethane at 25℃; Thermodynamic data; ΔH(formation of product); |
- 112-13-0
n-decanoyl chloride
- 56-81-5
glycerol
A
- 621-71-6
capric acid triglyceride
B
- 628-13-7
pyridine hydrochloride
| Conditions | Yield |
|---|---|
| Stage #1: n-decanoyl chloride; glycerol With pyridine In dichloromethane at 20 - 35℃; for 0.0833333 - 0.25h; Stage #2: With dmap at 20℃; | A 86% B n/a |
Pyridine hydrochloride Consensus Reports
Pyridine hydrochloride Specification
This chemical has the IUPAC name Pyridine hydrochloride, and it is also known as Pyridinium chloride. Its molecular formula is C5H6ClN and its molecular weight is 115.56. The CAS registry number of this chemical is 628-13-7. Additionally, its product categories are Heterocyclic Compounds; Pyridinium Compounds.
Other characteristics of the Pyridine hydrochloride can be summarised as followings: (1)ACD/LogP: 0.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.54; (4)ACD/LogD (pH 7.4): 0.72; (5)ACD/BCF (pH 5.5): 1.37; (6)ACD/BCF (pH 7.4): 2.08; (7)ACD/KOC (pH 5.5): 38.58; (8)ACD/KOC (pH 7.4): 58.76; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 3.88 Å2; (13)Flash Point: 20 °C; (14)Enthalpy of Vaporization: 35.09 kJ/mol; (15)Boiling Point: 115.3 °C at 760 mmHg; (16)Vapour Pressure: 22.8 mmHg at 25°C.
Production method of the Pyridine hydrochloride: It could be obtained by the reactants of 2-methyl-2-propane-sulfinyl chloride and tert-butyl-disulfane. This reaction needs the reagent of pyridine, and the solvent of CHCl3. The yield is 90 %. In addition, this reaction should be taken for 2 hours at the temperature of 20 °C.
Uses of the Pyridine hydrochloride: It's used as pharmaceutical intermediates, organic synthesis and it's suitable for pure gum rubber. It's also suitable for rubber containing carbon black. For example, it could react with thiocyanic acid; potassium salt to obtain the pyridine; thiocyanate. This reaction needs the solvent of H2O. The yield is 95 %. In addition, this reaction needs the heating.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating / harmful to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: [Cl-].[nH+]1ccccc1
2.InChI: InChI=1/C5H5N.ClH/c1-2-4-6-5-3-1;/h1-5H;1H
3.InChIKey: AOJFQRQNPXYVLM-UHFFFAOYAN
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | skin | 2500uL/kg (2.5mL/kg) | Kodak Company Reports. Vol. 21MAY1971, | |
| rat | LD50 | intraperitoneal | 800mg/kg (800mg/kg) | Kodak Company Reports. Vol. 21MAY1971, | |
| rat | LD50 | oral | 1600mg/kg (1600mg/kg) | Kodak Company Reports. Vol. 21MAY1971, |
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