Cas no 7233-85-4 (2-phenylpropanoate)
2-phenylpropanoate structure
Product Name:2-phenylpropanoate
CAS No:7233-85-4
MF:C9H9O2
MW:149.166562795639
CID:1754760
PubChem ID:5249702
Update Time:2025-04-21
2-phenylpropanoate Chemical and Physical Properties
Names and Identifiers
-
- 2-phenylpropanoate
- Phenylpropanoate
- YPGCWEMNNLXISK-UHFFFAOYSA-M
- 7233-85-4
- DTXSID10413208
- CHEBI:177275
- AKOS024437781
- Benzeneacetic acid, I+/--methyl-, ion(1-)
- 39192-74-0
- A800386
- DTXSID601284760
- 2-Phenylpropionate
- 2-methyl-2-phenylacetate
-
- Inchi： 1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/p-1
- InChI Key： YPGCWEMNNLXISK-UHFFFAOYSA-M
- SMILES： [O-]C(C(C)C1C=CC=CC=1)=O
Computed Properties
- Exact Mass: 149.06027
- Monoisotopic Mass: 149.06
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 1
- Complexity: 131
- 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
- Topological Polar Surface Area: 40.1A^2
- XLogP3: 2.6
Experimental Properties
- Boiling Point: 261°C at 760 mmHg
- Flash Point: 154.3°C
- PSA: 40.13
2-phenylpropanoate Related Literature
-
Yong Ping Huang,Tao Tao,Zheng Chen,Wei Han,Ying Wu,Chunjiang Kuang,Shaoxiong Zhou,Ying Chen J. Mater. Chem. A, 2014,2, 18831-18837
-
Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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