Cas no 63316-18-7 (2-Bromo-3,5-di-tert-butylbenzoic acid)
63316-18-7 structure
Product Name:2-Bromo-3,5-di-tert-butylbenzoic acid
CAS No:63316-18-7
MF:C15H21BrO2
MW:313.230044126511
CID:2790351
PubChem ID:12354202
Update Time:2025-04-21
2-Bromo-3,5-di-tert-butylbenzoic acid Chemical and Physical Properties
Names and Identifiers
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- 63316-18-7
- DTXSID00493594
- DTXCID40444404
- 2-Bromo-3,5-di-tert-butylbenzoic acid
-
- Inchi： 1S/C15H21BrO2/c1-14(2,3)9-7-10(13(17)18)12(16)11(8-9)15(4,5)6/h7-8H,1-6H3,(H,17,18)
- InChI Key： LFLCKEAQMUQMRX-UHFFFAOYSA-N
- SMILES： BrC1=C(C(=O)O)C=C(C=C1C(C)(C)C)C(C)(C)C
Computed Properties
- Exact Mass: 312.07249Da
- Monoisotopic Mass: 312.07249Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 18
- Rotatable Bond Count: 3
- Complexity: 311
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 5.5
- Topological Polar Surface Area: 37.3?2
2-Bromo-3,5-di-tert-butylbenzoic acid Related Literature
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Brindha J.,Balamurali M. M.,Kaushik Chanda RSC Adv., 2019,9, 34720-34734
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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