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| CAS No.: | 123986-64-1 |
|---|---|
| Name: | (4-HYDROXYMETHYL-BENZYL)-CARBAMIC ACID TERT-BUTYL ESTER |
| Article Data: | 34 |
| Molecular Structure: | |
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|
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| Formula: | C13H19NO3 |
| Molecular Weight: | 237.299 |
| Synonyms: | Carbamicacid, [[4-(hydroxymethyl)phenyl]methyl]-, 1,1-dimethylethyl ester (9CI);4-(tert-Butoxycarbonylaminomethyl)benzyl alcohol;N-(4-(Hydroxymethyl)benzyl)carbamic acid tert-butyl ester;tert-Butyl[[4-(hydroxymethyl)phenyl]methyl]carbamate; |
| Density: | 1.106 g/cm3 |
| Melting Point: | 98 °C |
| Boiling Point: | 397.2 °C at 760 mmHg |
| Flash Point: | 194 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 58.56000 |
| LogP: | 2.59450 |
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Specification
The CAS registry number of Carbamic acid,N-[[4-(hydroxymethyl)phenyl]methyl]-, 1,1-dimethylethyl ester is 123986-64-1. The IUPAC name is tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate. In addition, the molecular formula is C13H19NO3 and the molecular weight is 237.29. What's more, it belongs to the classes of Miscellaneous Biochemicals; Aminomethyl's; Phenyls & Phenyl-Het. And it should be stored in a cool and dry place.
Physical properties about Carbamic acid,N-[[4-(hydroxymethyl)phenyl]methyl]-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 1.71; (2)ACD/LogD (pH 5.5): 1.71; (3)ACD/LogD (pH 7.4): 1.71; (4)ACD/BCF (pH 5.5): 11.7; (5)ACD/BCF (pH 7.4): 11.7; (6)ACD/KOC (pH 5.5): 202.47; (7)ACD/KOC (pH 7.4): 202.47; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 38.77 Å2; (12)Index of Refraction: 1.528; (13)Molar Refractivity: 66.12 cm3; (14)Molar Volume: 214.4 cm3; (15)Polarizability: 26.21 ×10-24cm3; (16)Surface Tension: 41.5 dyne/cm; (17)Density: 1.106 g/cm3; (18)Flash Point: 194 °C; (19)Enthalpy of Vaporization: 68.29 kJ/mol; (20)Boiling Point: 397.2 °C at 760 mmHg; (21)Vapour Pressure: 5.08E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)NCc1ccc(cc1)CO
(2)InChI: InChI=1/C13H19NO3/c1-13(2,3)17-12(16)14-8-10-4-6-11(9-15)7-5-10/h4-7,15H,8-9H2,1-3H3,(H,14,16)
(3)InChIKey: KUEPOWVQABAWRK-UHFFFAOYAP