Cas no 77872-17-4 ( )
structure
Product Name:
CAS No:77872-17-4
MF:C14H16O3
MW:232.275044441223
CID:983865
PubChem ID:327822
Update Time:2025-04-20
Chemical and Physical Properties
Names and Identifiers
-
- 3-(1-benzofuran-2-yl)-2,2-dimethylbutanoic acid
- 3-(2'-benzofuranyl)-2,2-dimethylbutanoic acid
- AC1L71C2
- NSC304565
- 77872-17-4
- DTXSID60316553
- NSC-304565
-
-
- Inchi： 1S/C14H16O3/c1-9(14(2,3)13(15)16)12-8-10-6-4-5-7-11(10)17-12/h4-9H,1-3H3,(H,15,16)
- InChI Key： AHVBQISPIKSQSA-UHFFFAOYSA-N
- SMILES： O1C2C=CC=CC=2C=C1C(C)C(C(=O)O)(C)C
Computed Properties
- Exact Mass: 232.10998
- Monoisotopic Mass: 232.11
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 17
- Rotatable Bond Count: 3
- Complexity: 298
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.4
- Topological Polar Surface Area: 50.4?2
Experimental Properties
- Density: 1.157
- Boiling Point: 351.4°C at 760 mmHg
- Flash Point: 166.3°C
- Refractive Index: 1.572
- PSA: 50.44
- LogP: 3.64710
Related Literature
-
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
-
Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
-
Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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