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| CAS No.: | 54998-28-6 |
|---|---|
| Name: | Ethyl 4-hydroxybenzimidate hydrochloride |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C9H12ClNO2 |
| Molecular Weight: | 201.653 |
| Synonyms: | LABOTEST-BB LT00453108;ETHYL 4-HYDROXYBENZIMIDATE HYDROCHLORIDE |
| Melting Point: | 173 °C (dec.)(lit.) |
| Boiling Point: | 289.3 °C at 760 mmHg |
| Flash Point: | 128.8 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 53.31000 |
| LogP: | 2.65580 |
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Specification
The Ethyl 4-hydroxybenzimidate hydrochloride, with CAS registry number 54998-28-6, belongs to the following product categories: (1)Amidates/Imidates; (2)Nitrogen Compounds; (3)Organic Building Blocks. It has the systematic name of ethyl 4-hydroxybenzenecarboximidoate hydrochloride. And the chemical formula of this chemical is C9H12ClNO2.
Physical properties of Ethyl 4-hydroxybenzimidate hydrochloride: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 5; (7)ACD/KOC (pH 5.5): 10; (8)ACD/KOC (pH 7.4): 90; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 53.31 Å2; (13)Flash Point: 128.8 °C; (14)Enthalpy of Vaporization: 54.98 kJ/mol; (15)Boiling Point: 289.3 °C at 760 mmHg; (16)Vapour Pressure: 0.00128 mmHg at 25°C.
Preparation: this chemical can be prepared by 4-hydroxy-benzonitrile and ethanol. This reaction will need reagent 10 mol/l HCl in EtOH. The reaction time is 6 day(s) with reaction temperature of 94 ℃. The yield is about 90%.
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When you are using this chemical, please be cautious about it as the following:
The Ethyl 4-hydroxybenzimidate hydrochloride irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.Oc1ccc(cc1)C(=N)OCC
(2)InChI: InChI=1/C9H11NO2.ClH/c1-2-12-9(10)7-3-5-8(11)6-4-7;/h3-6,10-11H,2H2,1H3;1H
(3)InChIKey: VKQSYNIFQPFOQX-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C9H11NO2.ClH/c1-2-12-9(10)7-3-5-8(11)6-4-7;/h3-6,10-11H,2H2,1H3;1H
(5)Std. InChIKey: VKQSYNIFQPFOQX-UHFFFAOYSA-N