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| CAS No.: | 3422-01-3 |
|---|---|
| Name: | N-BOC ANILINE |
| Molecular Structure: | |
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| Formula: | C11H15NO2 |
| Molecular Weight: | 193.246 |
| Synonyms: | tert-Butyl phenylcarbamate;Carbamic acid,phenyl,tert.-butyl ester;tert-Butyl N-phenylcarbamate;Carbamic acid,phenyl-,1,1-dimethylethyl ester;Carbanilic acid tert-butyl ester;N-BOC-aniline;tert-Butyl Carbanilate; |
| Density: | 1.082 g/cm3 |
| Melting Point: | 133-137 °C |
| Boiling Point: | 235.3 °C at 760 mmHg |
| Flash Point: | 96.1 °C |
| PSA: | 38.33000 |
| LogP: | 3.10660 |
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Specification
The Carbamic acid,N-phenyl-,1,1-dimethylethyl ester, with the CAS registry number of 3422-01-3, is also known as Carbamic acid,phenyl,tert.-butyl ester. It belongs to the product category of N-BOC. The molecular formula of this chemical is C11H15NO2 and its molecular weight is 193.24. What's more, its IUPAC name is tert-Butyl N-phenylcarbamate. In addition, it must be stored in airtight containers and placed in a dry, cool place.
Physical properties about Carbamic acid,N-phenyl-,1,1-dimethylethyl ester are: (1)ACD/LogP: 3.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 111.59; (6)ACD/BCF (pH 7.4): 111.59; (7)ACD/KOC (pH 5.5): 1016.97; (8)ACD/KOC (pH 7.4): 1016.98; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 56.13 cm3; (15)Molar Volume: 178.4 cm3; (16)Polarizability: 22.25×10-24 cm3; (17)Surface Tension: 38.7 dyne/cm; (18)Density: 1.082 g/cm3; (19)Flash Point: 96.1 °C; (20)Enthalpy of Vaporization: 47.21 kJ/mol; (21)Boiling Point: 235.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0505 mmHg at 25 °C.
Preparation of Carbamic acid,N-phenyl-,1,1-dimethylethyl ester: this chemical is prepared by reaction of Isocyanatobenzene with 2-Methyl-propan-2-ol. The reaction needs solvent Diethyl ether.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)Nc1ccccc1
(2) InChI: InChI=1/C11H15NO2/c1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13)
(3) InChIKey: KZZHPWMVEVZEFG-UHFFFAOYAL