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3129-92-8

Basic Information
CAS No.: 3129-92-8
Name: CYCLOHEXYLAMINE BENZOATE
Article Data: 1
Molecular Structure:
Molecular Structure of 3129-92-8 (CYCLOHEXYLAMINE BENZOATE)
Formula: C13H19NO2
Molecular Weight: 221.299
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;
EINECS: 221-516-4
Density: 0.577[at 20℃]
Melting Point: 177 °C
Boiling Point: 249.3 °C at 760 mmHg
Flash Point: 111.4 °C
Solubility: 105g/L at 20℃
PSA: 63.32000
LogP: 3.23480
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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.