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| CAS No.: | 92146-82-2 |
|---|---|
| Name: | TERT-BUTYL 3-AMINOBENZOATE |
| Molecular Structure: | |
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| Formula: | C11H15NO2 |
| Molecular Weight: | 193.246 |
| Synonyms: | Benzoic acid, 3-amino-, 1,1-dimethylethyl ester (9cl);t-Butyl 3-aminobenzoate;tert-Butyl 3-aminobenzoate;3-Aminobenzoic acid t-butyl ester;Buttpark 44\02-85;Butylaminobenzoate; |
| Density: | 1.078 g/cm3 |
| Melting Point: | 81 °C |
| Boiling Point: | 309.2 °C at 760 mmHg |
| Flash Point: | 163 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 52.32000 |
| LogP: | 2.80530 |
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Specification
This chemical is called tert-Butyl 3-aminobenzoate, and it can also be named as Buttpark 44\02-85. With the CAS registry number of 92146-82-2, its molecular formula is C11H15NO2. Usually, the molecular weight of tert-Butyl 3-aminobenzoate is 193.24, and its product categories are Aminoacid; Esters; Phenyls & Phenyl-Het; Aromatic Amino Acids; Peptide Synthesis and Unnatural Amino Acid Derivatives.
Other characteristics of this chemical can be summarised as followings: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.24; (4)ACD/LogD (pH 7.4): 2.24; (5)ACD/BCF (pH 5.5): 29.49; (6)ACD/BCF (pH 7.4): 29.74; (7)ACD/KOC (pH 5.5): 391.36; (8)ACD/KOC (pH 7.4): 394.69; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 56.12 cm3; (15)Molar Volume: 179.1 cm3; (16)Polarizability: 22.25×10-24 cm3; (17)Surface Tension: 40.6 dyne/cm; (18)Density: 1.078 g/cm3; (19)Flash Point: 163 °C; (20)Enthalpy of Vaporization: 54.99 kJ/mol; (21)Boiling Point: 309.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000649 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: The tert-Butyl 3-aminobenzoate is irritating to eyes, respiratory system and skin, so you should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)c1cc(N)ccc1
(2)InChI: InChI=1/C11H15NO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,12H2,1-3H3
(3)InChIKey: YGIRNXMYJLWFLH-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C11H15NO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,12H2,1-3H3
(5)Std. InChIKey: YGIRNXMYJLWFLH-UHFFFAOYSA-N