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CAS No.: | 56055-55-1 |
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Name: | 2-CHLORONICOTINIC ACID HYDROCHLORIDE |
Molecular Structure: | |
Formula: | C6H5Cl2NO2 |
Molecular Weight: | 194.017 |
Synonyms: | 3-Pyridinecarboxylicacid, 2-chloro-, hydrochloride (9CI);2-Chloronicotinic acid hydrochloride; |
Boiling Point: | 316.8 °C at 760 mmHg |
Flash Point: | 145.4 °C |
PSA: | 50.19000 |
LogP: | 2.23520 |
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The 3-Pyridinecarboxylicacid, 2-chloro-, hydrochloride (1:1), with the CAS registry number 56055-55-1, has the systematic name of 2-chloropyridine-3-carboxylic acid hydrochloride. It belongs to the product category of Pyridines. And the molecular formula of the chemical is C6H5Cl2NO2.
The characteristics of 3-Pyridinecarboxylicacid, 2-chloro-, hydrochloride (1:1) are as followings: (1)ACD/LogP: 0.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.61; (4)ACD/LogD (pH 7.4): -2.78; (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: 145.4 °C; (14)Enthalpy of Vaporization: 58.93 kJ/mol; (15)Boiling Point: 316.8 °C at 760 mmHg; (16)Vapour Pressure: 0.000168 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1cccnc1Cl.Cl
(2)InChI: InChI=1/C6H4ClNO2.ClH/c7-5-4(6(9)10)2-1-3-8-5;/h1-3H,(H,9,10);1H
(3)InChIKey: HGILEOFUZXHTHB-UHFFFAOYAA