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| CAS No.: | 5817-70-9 |
|---|---|
| Name: | (Phenylmethyl)-carbamic acid methyl ester |
| Article Data: | 84 |
| Molecular Structure: | |
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| Formula: | C9H11NO2 |
| Molecular Weight: | 165.192 |
| Synonyms: | Carbamicacid, (phenylmethyl)-, methyl ester (9CI);Carbamic acid, benzyl-, methyl ester(7CI,8CI);(Phenylmethyl)carbamic acid methyl ester;Methyl N-benzylcarbamate;Methyl benzylcarbamate;Methyl benzylcarbamidate;N-Benzylcarbamic acid methylester;NSC 30335; |
| Density: | 1.093 g/cm3 |
| Melting Point: | 65 °C |
| Boiling Point: | 290.1 °C at 760 mmHg |
| Flash Point: | 129.3 °C |
| PSA: | 38.33000 |
| LogP: | 1.93350 |
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Specification
The Carbamic acid, N-(phenylmethyl)-, methyl ester, with the CAS registry number of 5817-70-9, is also known as Methyl benzylcarbamidate. This chemical's molecular formula is C9H11NO2 and molecular weight is 165.18914. What's more, its IUPAC name is Methyl N-benzylcarbamate.
Physical properties about Carbamic acid, N-(phenylmethyl)-, methyl ester are: (1)ACD/LogP: 1.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.66; (4)ACD/LogD (pH 7.4): 1.66; (5)ACD/BCF (pH 5.5): 10.83; (6)ACD/BCF (pH 7.4): 10.83; (7)ACD/KOC (pH 5.5): 191.48; (8)ACD/KOC (pH 7.4): 191.48; (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: 1.518; (14)Molar Refractivity: 45.8 cm3; (15)Molar Volume: 151 cm3; (16)Surface Tension: 38.5 dyne/cm; (17)Density: 1.093 g/cm3; (18)Flash Point: 129.3 °C; (19)Enthalpy of Vaporization: 52.95 kJ/mol; (20)Boiling Point: 290.1 °C at 760 mmHg; (21)Vapour Pressure: 0.00211 mmHg at 25 °C.
Preparation: this chemical is prepared by reaction of 2-Phenyl-acetamide with Methanol; sodium salt by heating. The reaction needs reagent NBS and solvent Methanol. The reaction time is 10 minutes. The yield is about 100 %.
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Uses: it is used to produce other chemicals. For example, it is used to produce Benzyl-sec-butyl-carbamic acid methyl ester. The reaction needs reagent Et4NOTs and solvent Dimethylformamide. Other condition of this reaction is electroreduction. The yield is about 85 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)NCc1ccccc1
(2) InChI: InChI=1/C9H11NO2/c1-12-9(11)10-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,10,11)
(3) InChIKey: ZWZIHLRSOOMEKT-UHFFFAOYAH