-
Name
CYCLOHEXYLAMINE BENZOATE
- EINECS 221-516-4
- CAS No. 3129-92-8
- Article Data1
- CAS DataBase
- Density 0.577[at 20℃]
- Solubility 105g/L at 20℃
- Melting Point 177 °C
- Formula C13H19NO2
- Boiling Point 249.3 °C at 760 mmHg
- Molecular Weight 221.299
- Flash Point 111.4 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms N-Cyclohexylammonium benzoate;Cyclohexylamine benzoate;Benzoic acid, compd. with cyclohexylamine (1:1);Benzoic acid, compd. with cyclohexanamine (1:1);Benzoic acid, compd. with cyclohexylamine (1:1) (8CI);benzoic acid; cyclohexanamine;Benzoic acid, compound with cyclohexylamine (1:1);cyclohexanamine benzoate (1:1);benzoic acid; cyclohexanamine;
- PSA 63.32000
- LogP 3.23480
Cyclohexylammonium benzoate Specification
The Cyclohexylammonium benzoate, with the CAS registry number 3129-92-8, has the systematic name of cyclohexanamine benzoate (1:1). It is also called benzoic acid; cyclohexanamine. And the molecular formula of the chemical is C13H19NO2.
The characteristics of Cyclohexylammonium benzoate are as followings: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.77; (4)ACD/LogD (pH 7.4): 0.79; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.48; (8)ACD/KOC (pH 7.4): 4.64; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 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.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1ccccc1.NC1CCCCC1
(2)InChI: InChI=1/C7H6O2.C6H13N/c8-7(9)6-4-2-1-3-5-6;7-6-4-2-1-3-5-6/h1-5H,(H,8,9);6H,1-5,7H2
(3)InChIKey: CIFYUXXXOJJPOL-UHFFFAOYAR
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 290mg/kg (290mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 29(11), Pg. 51, 1985. | |
| rat | LD50 | oral | 925mg/kg (925mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 29(11), Pg. 51, 1985. |
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