Cas no 7507-95-1 ( )
structure
Product Name:
CAS No:7507-95-1
MF:C11H12O5
MW:224.209983825684
CID:981267
PubChem ID:344489
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
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- 7507-95-1
- NSC-401451
- NSC401451
- DTXSID40322511
- 6-Acetyl-2-hydroxy-3-methoxyphenyl acetate
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- Inchi： 1S/C11H12O5/c1-6(12)8-4-5-9(15-3)10(14)11(8)16-7(2)13/h4-5,14H,1-3H3
- InChI Key： NQNQFUOQMZCVQM-UHFFFAOYSA-N
- SMILES： O(C(C)=O)C1C(=C(C=CC=1C(C)=O)OC)O
Computed Properties
- Exact Mass: 224.06846
- Monoisotopic Mass: 224.068
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 16
- Rotatable Bond Count: 4
- Complexity: 276
- 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: 1.1
- Topological Polar Surface Area: 72.8?2
Experimental Properties
- Density: 1.238
- Boiling Point: 397.8°C at 760 mmHg
- Flash Point: 156.1°C
- Refractive Index: 1.532
- PSA: 72.83
- LogP: 1.52870
Related Literature
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Sandip Gangadhar Balwe,Yeon Tae Jeong Org. Biomol. Chem., 2018,16, 1287-1296
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Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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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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