Cas no 65849-33-4 (Phenol, 2-bromo-4-methyl-, benzoate)
65849-33-4 structure
Product Name:Phenol, 2-bromo-4-methyl-, benzoate
CAS No:65849-33-4
MF:C14H13BrO3
MW:309.155223608017
CID:397179
PubChem ID:71375347
Update Time:2025-04-19
Phenol, 2-bromo-4-methyl-, benzoate Chemical and Physical Properties
Names and Identifiers
-
- Phenol, 2-bromo-4-methyl-, benzoate
- benzoic acid,2-bromo-4-methylphenol
- 65849-33-4
- DTXSID50798086
- Benzoic acid--2-bromo-4-methylphenol (1/1)
-
- Inchi: 1S/C7H7BrO.C7H6O2/c1-5-2-3-7(9)6(8)4-5;8-7(9)6-4-2-1-3-5-6/h2-4,9H,1H3;1-5H,(H,8,9)
- InChI Key: YOIMKZJMUCATEG-UHFFFAOYSA-N
- SMILES: BrC1=C(C=CC(C)=C1)O.OC(C1C=CC=CC=1)=O
Computed Properties
- Exact Mass: 308.00479
- Monoisotopic Mass: 308.00481g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 18
- Rotatable Bond Count: 1
- Complexity: 198
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 57.5?2
Experimental Properties
- PSA: 57.53
Phenol, 2-bromo-4-methyl-, benzoate Related Literature
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M. T. Colomer,S. Díaz-Moreno,A. Tamayo,A. L. Ortiz J. Mater. Chem. C, 2018,6, 12643-12651
-
Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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Xiang Liu,Qian Sun,A. B. Djuri?i?,Maohai Xie,Baohu Dai,Jinyao Tang,Charles Surya,Changzhong Liao,Kaimin Shih RSC Adv., 2015,5, 100783-100789
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