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CAS No.: | 185619-66-3 |
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Name: | Carbamic acid, (3-ethynylphenyl)-, 1,1-dimethylethyl ester (9CI) |
Article Data: | 16 |
Molecular Structure: | |
Formula: | C13H15NO2 |
Molecular Weight: | 217.268 |
Synonyms: | Carbamicacid, (3-ethynylphenyl)-, 1,1-dimethylethyl ester (9CI);(3-Ethynylphenyl)carbamic Acid tert-Butyl Ester;tert-Butyl(3-ethynylphenyl)carbamate;tert-Butyl N-(3-ethynylphenyl)carbamate; |
Density: | 1.08 g/cm3 |
Boiling Point: | 277 °C at 760 mmHg |
Flash Point: | 121.3 °C |
PSA: | 38.33000 |
LogP: | 3.08790 |
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The Carbamic acid, (3-ethynylphenyl)-, 1,1-dimethylethyl ester (9CI) is an organic compound with the formula C13H15NO2. The IUPAC name of this chemical is tert-butyl N-(3-ethynylphenyl)carbamate and the CAS registry number is 185619-66-3. The product's category is N-Boc. In addition, the molecular weight is 217.26.
The other characteristics of Carbamic acid, (3-ethynylphenyl)-, 1,1-dimethylethyl ester (9CI) can be summarized as: (1)ACD/LogP: 3.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.18; (4)ACD/LogD (pH 7.4): 3.18; (5)ACD/BCF (pH 5.5): 153.37; (6)ACD/BCF (pH 7.4): 153.37; (7)ACD/KOC (pH 5.5): 1276.92; (8)ACD/KOC (pH 7.4): 1276.92; (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: 1.533; (14)Molar Refractivity: 62.47 cm3; (15)Molar Volume: 201 cm3; (16)Polarizability: 24.76×10-24 cm3; (17)Surface Tension: 41.9 dyne/cm; (18)Density: 1.08 g/cm3; (19)Flash Point: 121.3 °C; (20)Enthalpy of Vaporization: 51.55 kJ/mol; (21)Boiling Point: 277 °C at 760 mmHg; (22)Vapour Pressure: 0.00466 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC(C)(C)C)Nc1cc(C#C)ccc1
2. InChI:InChI=1/C13H15NO2/c1-5-10-7-6-8-11(9-10)14-12(15)16-13(2,3)4/h1,6-9H,2-4H3,(H,14,15)
3. InChIKey:OVWBYRQRBCBWDM-UHFFFAOYAU
4. Std. InChI:InChI=1S/C13H15NO2/c1-5-10-7-6-8-11(9-10)14-12(15)16-13(2,3)4/h1,6-9H,2-4H3,(H,14,15)
5. Std. InChIKey:OVWBYRQRBCBWDM-UHFFFAOYSA-N