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CAS No.: | 636-79-3 |
---|---|
Name: | NICOTINIC ACID HYDROCHLORIDE |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C6H6ClNO2 |
Molecular Weight: | 159.572 |
Synonyms: | Nicotinic acid hydrochloride; |
Melting Point: | 250-255 °C |
Boiling Point: | 292.5 °C at 760 mmHg |
Flash Point: | 130.7 °C |
PSA: | 50.19000 |
LogP: | 1.58180 |
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The 3-Pyridinecarboxylicacid, hydrochloride (1:1), with the CAS registry number 636-79-3, is also known as Nicotinic acid hydrochloride. This chemical's molecular formula is C6H6ClNO2 and molecular weight is 159.5703. What's more, its systematic name is called Pyridine-3-carboxylic acid hydrochloride (1:1).
Physical properties about 3-Pyridinecarboxylicacid, hydrochloride (1:1) are: (1)ACD/LogP: 0.15; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.86; (4)ACD/LogD (pH 7.4): -2.93; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 39.19 Å2; (13)Flash Point: 130.7 °C; (14)Enthalpy of Vaporization: 56.18 kJ/mol; (15)Boiling Point: 292.5 °C at 760 mmHg; (16)Vapour Pressure: 0.000836 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1cccnc1.Cl
(2) InChI: InChI=1/C6H5NO2.ClH/c8-6(9)5-2-1-3-7-4-5;/h1-4H,(H,8,9);1H
(3) InChIKey: IBTWUVRCFHJPKN-UHFFFAOYAC