Cas no 72744-03-7 (methyl 5-chloro-2,1-benzoxazole-3-carboxylate)
72744-03-7 structure
Product Name:methyl 5-chloro-2,1-benzoxazole-3-carboxylate
CAS No:72744-03-7
MF:C9H6ClNO3
MW:211.601841449738
CID:977473
PubChem ID:338034
Update Time:2025-04-19
methyl 5-chloro-2,1-benzoxazole-3-carboxylate Chemical and Physical Properties
Names and Identifiers
-
- methyl 5-chloro-2,1-benzoxazole-3-carboxylate
- DTXSID70320368
- NSC-358735
- NSC358735
- 72744-03-7
-
- Inchi： 1S/C9H6ClNO3/c1-13-9(12)8-6-4-5(10)2-3-7(6)11-14-8/h2-4H,1H3
- InChI Key： YONIEDKNVXPSTD-UHFFFAOYSA-N
- SMILES： ClC1C=CC2C(C=1)=C(C(=O)OC)ON=2
Computed Properties
- Exact Mass: 211.00368
- Monoisotopic Mass: 211.0036207g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 236
- 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: 2.5
- Topological Polar Surface Area: 52.3?2
Experimental Properties
- PSA: 52.33
methyl 5-chloro-2,1-benzoxazole-3-carboxylate Related Literature
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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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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
-
Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
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