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CAS No.: | 57081-01-3 |
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Name: | 3-FORMYL BENZAMIDINE HYDROCHLORIDE |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C8H9ClN2O |
Molecular Weight: | 184.625 |
Synonyms: | 3-Formylbenzamidine hydrochloride; |
Boiling Point: | 293.1 °C at 760 mmHg |
Flash Point: | 131.1 °C |
PSA: | 66.94000 |
LogP: | 2.38520 |
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The Benzenecarboximidamide,3-formyl-, hydrochloride (1:1), with the CAS registry number 57081-01-3, is also known as 3-Formylbenzamidine hydrochloride. This chemical's molecular formula is C8H9ClN2O and molecular weight is184.62. What's more, its systematic name is 3-formylbenzenecarboximidamide hydrochloride.
Physical properties of Benzenecarboximidamide,3-formyl-, hydrochloride (1:1) are: (1)ACD/LogP: 0.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.65; (4)ACD/LogD (pH 7.4): -1.63; (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: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 32.67 Å2; (13)Flash Point: 131.1 °C; (14)Enthalpy of Vaporization: 53.27 kJ/mol; (15)Boiling Point: 293.1 °C at 760 mmHg; (16)Vapour Pressure: 0.00176 mmHg at 25°C.
Preparation: this chemical can be prepared by ethyl-3-formylbenzimidate hydrochloride at the temperature of 70 °C. This reaction will need reagent NH3 and solvent ethanol with the reaction time of 3 hours. The yield is about 93%.
Uses of Benzenecarboximidamide,3-formyl-, hydrochloride (1:1): it can be used to produce 1-(3-Amidinophenyl)-2-phenylbut-1-en-3-on·H3PO4 at the temperature of 80 °C. It need reagent 85 percent H3PO4. The yield is about 45%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1cccc(C(=[N@H])N)c1.Cl
(2)Std. InChI: InChI=1S/C8H8N2O.ClH/c9-8(10)7-3-1-2-6(4-7)5-11;/h1-5H,(H3,9,10);1H
(3)Std. InChIKey: KYRDCTJVRFMQGS-UHFFFAOYSA-N