Cas no 1540336-32-0 (tert-Butyl 4-bromo-3-(trifluoromethyl)benzoate)
1540336-32-0 structure
Product Name:tert-Butyl 4-bromo-3-(trifluoromethyl)benzoate
CAS No:1540336-32-0
MF:C12H12BrF3O2
MW:325.121693611145
CID:2101505
Update Time:2023-11-19
tert-Butyl 4-bromo-3-(trifluoromethyl)benzoate Chemical and Physical Properties
Names and Identifiers
-
- tert-butyl 4-bromo-3-(trifluoromethyl)benzoate
- CID 81684799
- Benzoic acid, 4-bromo-3-(trifluoromethyl)-, 1,1-dimethylethyl ester
- tert-Butyl 4-bromo-3-(trifluoromethyl)benzoate
-
- Inchi： 1S/C12H12BrF3O2/c1-11(2,3)18-10(17)7-4-5-9(13)8(6-7)12(14,15)16/h4-6H,1-3H3
- InChI Key： WETORNGZFRIBPL-UHFFFAOYSA-N
- SMILES： BrC1C=CC(=CC=1C(F)(F)F)C(=O)OC(C)(C)C
Computed Properties
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 18
- Rotatable Bond Count: 3
- Complexity: 309
- Topological Polar Surface Area: 26.3
Experimental Properties
- Density: 1.434±0.06 g/cm3(Predicted)
- Boiling Point: 311.1±42.0 °C(Predicted)
tert-Butyl 4-bromo-3-(trifluoromethyl)benzoate Related Literature
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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