Cas no 530145-54-1 (BENZOIC ACID, 2-BROMO-3,4,5-TRIFLUORO-)
530145-54-1 structure
Product Name:BENZOIC ACID, 2-BROMO-3,4,5-TRIFLUORO-
CAS No:530145-54-1
MF:C7H2BrF3O2
MW:254.988791942596
CID:3391778
PubChem ID:11097149
Update Time:2025-04-21
BENZOIC ACID, 2-BROMO-3,4,5-TRIFLUORO- Chemical and Physical Properties
Names and Identifiers
-
- BENZOIC ACID, 2-BROMO-3,4,5-TRIFLUORO-
- 530145-54-1
- DTXSID901294227
- 2-bromo-3,4,5-trifluorobenzoic acid
- AKOS024264361
-
- Inchi： 1S/C7H2BrF3O2/c8-4-2(7(12)13)1-3(9)5(10)6(4)11/h1H,(H,12,13)
- InChI Key： XAIPEUPLFFBBGH-UHFFFAOYSA-N
- SMILES： BrC1C(=C(C(=CC=1C(=O)O)F)F)F
Computed Properties
- Exact Mass: 253.91903Da
- Monoisotopic Mass: 253.91903Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 214
- 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: 2.4
- Topological Polar Surface Area: 37.3?2
BENZOIC ACID, 2-BROMO-3,4,5-TRIFLUORO- Related Literature
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
-
Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
-
Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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