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| CAS No.: | 174346-82-8 |
|---|---|
| Name: | 2-HYDROXYMETHYL-AZETIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C9H17NO3 |
| Molecular Weight: | 187.239 |
| Synonyms: | 2-HYDROXYMETHYL-AZETIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER;[1-(TERT-BUTOXYCARBONYL)AZETIDIN-2-YL]METHANOL;1-BOC-2-HYDROXYMETHYL-AZETIDINE;1-Boc-2-azetidinemethanol;N-Boc-2-azetidinemethanol;tert-Butyl 2-(hydroxyMethyl)azetidine-1-carboxylate |
| Density: | 1.116g/cm3 |
| Melting Point: | 132-135 |
| Boiling Point: | 270.349 °C at 760 mmHg |
| Flash Point: | 117.303 °C |
| PSA: | 49.77000 |
| LogP: | 0.92600 |
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Specification
The 1-Azetidinecarboxylic acid, 2-(hydroxymethyl)-, 1,1-dimethylethyl ester, with CAS registry number 174346-82-8, has the systematic name of tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate. Besides this, it is also called 2-Hydroxymethyl-azetidine-1-carboxylic acid tert-butyl ester. And the chemical formula of this chemical is C9H17NO3.
Physical properties of 1-Azetidinecarboxylic acid, 2-(hydroxymethyl)-, 1,1-dimethylethyl ester: (1)ACD/LogP: 0.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24; (8)ACD/KOC (pH 7.4): 24; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 49.77 Å2; (13)Index of Refraction: 1.489; (14)Molar Refractivity: 48.445 cm3; (15)Molar Volume: 167.792 cm3; (16)Polarizability: 19.205×10-24cm3; (17)Surface Tension: 40.768 dyne/cm; (18)Density: 1.116 g/cm3; (19)Flash Point: 117.303 °C; (20)Enthalpy of Vaporization: 59.044 kJ/mol; (21)Boiling Point: 270.349 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1CC(CO)C1
(2)InChI: InChI=1/C9H17NO3/c1-9(2,3)13-8(12)10-4-7(5-10)6-11/h7,11H,4-6H2,1-3H3
(3)InChIKey: HXRDRJKAEYHOBB-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-4-7(5-10)6-11/h7,11H,4-6H2,1-3H3
(5)Std. InChIKey: HXRDRJKAEYHOBB-UHFFFAOYSA-N