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| CAS No.: | 149463-65-0 |
|---|---|
| Name: | 4-(4-Pyridinyl)butyl chloride hydrochloride |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C9H13Cl2N |
| Molecular Weight: | 206.115 |
| Synonyms: | 4-(4-PYRIDINYL)BUTYL CHLORIDE HYDROCHLORIDE; 4-(4-Chlorobutyl)pyridine hydrochloride; |
| EINECS: | 824-265-4 |
| Boiling Point: | 311.1 °C at 760 mmHg |
| Flash Point: | 141.9 °C |
| PSA: | 12.89000 |
| LogP: | 3.44510 |
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Specification
With the CAS registry number 149463-65-0, the systematic name of 4-(4-Pyridinyl)butyl chloride hydrochloride is 4-(4-chlorobutyl)pyridine hydrochloride. In addition, its molecular formula is C9H13Cl2N and molecular weight is 206.11.
The other characteristics of 4-(4-Pyridinyl)butyl chloride hydrochloride can be summarized as: (1)ACD/LogP: 2.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.86; (4)ACD/LogD (pH 7.4): 2.49; (5)ACD/BCF (pH 5.5): 10.74; (6)ACD/BCF (pH 7.4): 45.33; (7)ACD/KOC (pH 5.5): 124.94; (8)ACD/KOC (pH 7.4): 527.27; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 12.89 Å2; (13)Flash Point: 141.9 °C; (14)Enthalpy of Vaporization: 56.29 kJ/mol; (15)Boiling Point: 311.1 °C at 760 mmHg; (16)Vapour Pressure: 0.000427 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Cl.ClCCCCc1ccncc1
(2)InChI: InChI=1/C9H12ClN.ClH/c10-6-2-1-3-9-4-7-11-8-5-9;/h4-5,7-8H,1-3,6H2;1H
(3)InChIKey: CIPSBYICMDRGKQ-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C9H12ClN.ClH/c10-6-2-1-3-9-4-7-11-8-5-9;/h4-5,7-8H,1-3,6H2;1H
(5)Std. InChIKey: CIPSBYICMDRGKQ-UHFFFAOYSA-N