Cas no 1189363-70-9 ((3-cyano-5-ethynylphenyl)boronic acid)
1189363-70-9 structure
Product Name:(3-cyano-5-ethynylphenyl)boronic acid
CAS No:1189363-70-9
MF:C9H6BNO2
MW:170.960442066193
CID:2616128
PubChem ID:57416371
Update Time:2025-04-21
(3-cyano-5-ethynylphenyl)boronic acid Chemical and Physical Properties
Names and Identifiers
-
- (3-cyano-5-ethynylphenyl)boronic acid
- 1189363-70-9
- DTXSID10726047
-
- Inchi： 1S/C9H6BNO2/c1-2-7-3-8(6-11)5-9(4-7)10(12)13/h1,3-5,12-13H
- InChI Key： XUTYKWMXFFSAEP-UHFFFAOYSA-N
- SMILES： OB(C1C=C(C#N)C=C(C#C)C=1)O
Computed Properties
- Exact Mass: 171.0491586Da
- Monoisotopic Mass: 171.0491586Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 2
- Complexity: 272
- 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
- Topological Polar Surface Area: 64.3?2
(3-cyano-5-ethynylphenyl)boronic acid Related Literature
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Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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Hamid Heydari,Mohammad B. Gholivand New J. Chem., 2017,41, 237-244
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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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