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| CAS No.: | 546141-08-6 |
|---|---|
| Name: | URB597 |
| Article Data: | 4 |
| Molecular Structure: | |
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|
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| Formula: | C20H22N2O3 |
| Molecular Weight: | 338.406 |
| Synonyms: | Carbamicacid, cyclohexyl-, 3'-(aminocarbonyl)[1,1'-biphenyl]-3-yl ester (9CI);KDS 4103;URB 597;3'-Carbamoylbiphenyl-3-yl cyclohexylcarbamate;3-[3-(N-Cyclohexylcarbamoyloxy)phenyl]benzamide;URB597; |
| EINECS: | 637-274-1 |
| Density: | 1.23 g/cm3 |
| Boiling Point: | 533.2 °C at 760 mmHg |
| Flash Point: | 276.3 °C |
| Solubility: | DMSO: 14 mg/mL |
| Appearance: | white powder |
| Hazard Symbols: |
 N
|
| Risk Codes: | 50/53 |
| Safety: | 22-24/25-60-61 |
| Transport Information: | UN 3077 9/PG 3 |
| PSA: | 81.42000 |
| LogP: | 4.96480 |
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Specification
The Carbamic acid,N-cyclohexyl-, 3'-(aminocarbonyl)[1,1'-biphenyl]-3-yl ester with CAS registry number of 546141-08-6 is also known as URB 597. The IUPAC/systematic name is [3-(3-Carbamoylphenyl)phenyl] N-cyclohexylcarbamate. In addition, the formula is C20H22N2O3 and the molecular weight is 338.40.
Physical properties about Carbamic acid,N-cyclohexyl-, 3'-(aminocarbonyl)[1,1'-biphenyl]-3-yl ester are: (1)ACD/LogP: 4.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.03; (4)ACD/LogD (pH 7.4): 4.03; (5)ACD/BCF (pH 5.5): 680.71; (6)ACD/BCF (pH 7.4): 680.68; (7)ACD/KOC (pH 5.5): 3710.52; (8)ACD/KOC (pH 7.4): 3710.35; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.617; (13)Molar Refractivity: 95.68 cm3; (14)Molar Volume: 273.2 cm3; (15)Surface Tension: 57.2 dyne/cm; (16)Density: 1.23 g/cm3; (17)Flash Point: 276.3 °C; (18)Enthalpy of Vaporization: 80.91 kJ/mol; (19)Boiling Point: 533.2 °C at 760 mmHg; (20)Vapour Pressure: 1.9E-11 mmHg at 25 °C.
When you are using this chemical, please be cautious about it. As a chemical, it is very toxic to aquatic organisms and may cause long-term adverse effects in the aquatic environment. This material and its container must be disposed of as hazardous waste. During using it, avoid contact with skin and eyes and avoid release to the environment. What's more, do not breathe dust.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1CCC(CC1)NC(=O)OC2=CC=CC(=C2)C3=CC(=CC=C3)C(=O)N
2. InChI: InChI=1S/C20H22N2O3/c21-19(23)16-8-4-6-14(12-16)15-7-5-11-18(13-15)25-20(24)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10H2,(H2,21,23)(H,22,24)
3. InChIKey: ROFVXGGUISEHAM-UHFFFAOYSA-N