Benzoic acid,4-ethynyl-, 1,1-dimethylethyl ester supplier

Name
TERT-BUTYL 4-ETHYNYLBENZOATE
EINECS
CAS No. 111291-97-5
Article Data7
CAS DataBase
Density 1.046 g/cm³
Solubility
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
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms tert-Butyl 4-ethynylbenzoate;
PSA 26.30000
LogP 2.62320

Benzoic acid,4-ethynyl-, 1,1-dimethylethyl ester Specification

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^-24cm³; (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

Product Name

TERT-BUTYL 4-ETHYNYLBENZOATE

Benzoic acid,4-ethynyl-, 1,1-dimethylethyl ester Specification

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