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| CAS No.: | 207226-02-6 |
|---|---|
| Name: | 3-Ethynylbenzenamine hydrochloride |
| Molecular Structure: | |
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| Formula: | C8H8ClN |
| Molecular Weight: | 153.6088 |
| Synonyms: | 3-Ethynylaniline HCl; |
| Boiling Point: | 275.5 °C at 760 mmHg |
| Flash Point: | 120.4 °C |
| PSA: | 26.02000 |
| LogP: | 2.63330 |
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Specification
The 3-Ethynylaniline hydrochloride, with the CAS registry number 207226-02-6, is also known as 3-Ethynylaniline HCl. This chemical's molecular formula is C8H8ClN and molecular weight is 153.6088. What's more, its systematic name is 3-Ethynylaniline hydrochloride.
Physical properties about 3-Ethynylaniline hydrochloride are: (1)ACD/LogP: 1.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.11; (4)ACD/LogD (pH 7.4): 1.12; (5)ACD/BCF (pH 5.5): 4.11; (6)ACD/BCF (pH 7.4): 4.16; (7)ACD/KOC (pH 5.5): 95.26; (8)ACD/KOC (pH 7.4): 96.63; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.02 Å2; (13)Flash Point: 120.4 °C; (14)Enthalpy of Vaporization: 52.43 kJ/mol; (15)Boiling Point: 275.5 °C at 760 mmHg; (16)Vapour Pressure: 0.00391 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Cl.C#Cc1cc(N)ccc1
(2) InChI: InChI=1/C8H7N.ClH/c1-2-7-4-3-5-8(9)6-7;/h1,3-6H,9H2;1H
(3) InChIKey: CUNYDQJCQAWKLK-UHFFFAOYAP