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| CAS No.: | 4337-66-0 |
|---|---|
| Name: | benzoic acid, compound with 2-aminoethanol (1:1) |
| Molecular Structure: | |
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| Formula: | C9H13NO3 |
| Molecular Weight: | 183.207 |
| Synonyms: | 2-Hydroxyethylazanium benzoate; |
| EINECS: | 224-387-2 |
| Melting Point: | 142-144℃ (ethanol ) |
| Boiling Point: | 249.3 °C at 760 mmHg |
| Flash Point: | 111.4 °C |
| PSA: | 83.55000 |
| LogP: | 1.02250 |
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Specification
The Monoethaneamine benzoate, with the CAS registry number of 4337-66-0, is also known as Ethanol, 2-amino-, benzoate (salt). This chemical's molecular formula is C9H13NO3 and molecular weight is 183.2044. What's more, its IUPAC name is 2-Hydroxyethylazanium benzoate.
Physical properties about Monoethaneamine benzoate are: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.58; (4)ACD/LogD (pH 7.4): -0.98; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.43; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 37.3 Å2; (13)Flash Point: 111.4 °C; (14)Enthalpy of Vaporization: 51.4 kJ/mol; (15)Boiling Point: 249.3 °C at 760 mmHg; (16)Vapour Pressure: 0.0122 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-]C(=O)c1ccccc1.OCC[NH3+]
(2) InChI: InChI=1/C7H6O2.C2H7NO/c8-7(9)6-4-2-1-3-5-6;3-1-2-4/h1-5H,(H,8,9);4H,1-3H2
(3) InChIKey: WUGCLPOLOCIDHW-UHFFFAOYAM
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 2680mg/kg (2680mg/kg) | CARDIAC: OTHER CHANGES | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(1), Pg. 75, 1986. |
| rat | LD50 | oral | 9274mg/kg (9274mg/kg) | CARDIAC: OTHER CHANGES | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(1), Pg. 75, 1986. |