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Name |
Benzoic acid,4-ethynyl-, 1,1-dimethylethyl ester |
EINECS | N/A |
CAS No. | 111291-97-5 | Density | 1.046 g/cm3 |
PSA | 26.30000 | LogP | 2.62320 |
Solubility | N/A | Melting Point |
71.5-72 °C |
Formula | C13H14O2 | Boiling Point | 279.525 °C at 760 mmHg |
Molecular Weight | 202.253 | Flash Point | 112.148 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
tert-Butyl 4-ethynylbenzoate; |
Article Data | 7 |
The Benzoic acid,4-ethynyl-, 1,1-dimethylethyl ester has the CAS registry number 111291-97-5. This chemical's molecular formula is C13H14O2 and molecular weight is 202.25. What's more, its systematic name is tert-Butyl 4-ethynylbenzoate and its EINECS number is 222-567-5.
Physical properties of Benzoic acid,4-ethynyl-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 4.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 324; (6)ACD/BCF (pH 7.4): 324; (7)ACD/KOC (pH 5.5): 2181; (8)ACD/KOC (pH 7.4): 2181; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 58.825 cm3; (15)Molar Volume: 193.347 cm3; (16)Polarizability: 23.32×10-24 cm3; (17)Surface Tension: 39.104 dyne/cm; (18)Density: 1.046 g/cm3; (19)Flash Point: 112.148 °C; (20)Enthalpy of Vaporization: 51.821 kJ/mol; (21)Boiling Point: 279.525 °C at 760 mmHg; (22)Vapour Pressure: 0.004 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: C#Cc1ccc(cc1)C(=O)OC(C)(C)C
(2)InChI: InChI=1/C13H14O2/c1-5-10-6-8-11(9-7-10)12(14)15-13(2,3)4/h1,6-9H,2-4H3
(3)InChIKey: FWAUARVBLKIMRS-UHFFFAOYSA-N