Cas no 61599-80-2 (1,3-Benzodioxole-5-carboxylic acid, 6-iodo-, methyl ester)
61599-80-2 structure
Product Name:1,3-Benzodioxole-5-carboxylic acid, 6-iodo-, methyl ester
CAS No:61599-80-2
MF:C9H7IO4
MW:306.053955316544
CID:473340
PubChem ID:11120315
Update Time:2025-04-19
1,3-Benzodioxole-5-carboxylic acid, 6-iodo-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Benzodioxole-5-carboxylic acid, 6-iodo-, methyl ester
- methyl 6-iodo-1,3-benzodioxole-5-carboxylate
- methyl 6-iodo-2H-benzo<d>1,3-dioxolene-5-carboxylate
- methyl 6-iodopiperonate
- 61599-80-2
- methyl 6-iodobenzo[d][1,3]dioxole-5-carboxylate
- DTXSID40455959
-
- Inchi： 1S/C9H7IO4/c1-12-9(11)5-2-7-8(3-6(5)10)14-4-13-7/h2-3H,4H2,1H3
- InChI Key： BZXGPOQTJHMEBZ-UHFFFAOYSA-N
- SMILES： IC1=CC2=C(C=C1C(=O)OC)OCO2
Computed Properties
- Exact Mass: 305.93900
- Monoisotopic Mass: 305.93891g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 233
- 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: 2.2
- Topological Polar Surface Area: 44.8?2
Experimental Properties
- PSA: 44.76000
- LogP: 1.80650
1,3-Benzodioxole-5-carboxylic acid, 6-iodo-, methyl ester Related Literature
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Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
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Jason Wan Lab Chip, 2020,20, 4528-4538
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Christopher B. Rodell,Christopher B. Highley,Minna H. Chen,Neville N. Dusaj,Chao Wang,Lin Han,Jason A. Burdick Soft Matter, 2016,12, 7839-7847
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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