Cas no 374926-06-4 (1-Naphthalenepropanenitrile,4-bromo-b-oxo-)
374926-06-4 structure
Product Name:1-Naphthalenepropanenitrile,4-bromo-b-oxo-
CAS No:374926-06-4
MF:C13H8BrNO
MW:274.112722396851
CID:298067
PubChem ID:11832579
Update Time:2025-04-19
1-Naphthalenepropanenitrile,4-bromo-b-oxo- Chemical and Physical Properties
Names and Identifiers
-
- 1-Naphthalenepropanenitrile,4-bromo-b-oxo-
- 3-(4-BROMO-1-NAPHTHYL)-3-OXOPROPANENITRILE
- 3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile
- 1-Naphthalenepropanenitrile,4-bromo-b-oxo
- SCHEMBL5676525
- DTXSID00474186
- 374926-06-4
-
- Inchi： 1S/C13H8BrNO/c14-12-6-5-11(13(16)7-8-15)9-3-1-2-4-10(9)12/h1-6H,7H2
- InChI Key： KNKXWAFGUFYKOB-UHFFFAOYSA-N
- SMILES： BrC1C=CC(C(CC#N)=O)=C2C=CC=CC2=1
Computed Properties
- Exact Mass: 272.97900
- Monoisotopic Mass: 272.97893g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 16
- Rotatable Bond Count: 2
- Complexity: 319
- 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: 3.4
- Topological Polar Surface Area: 40.9?2
Experimental Properties
- PSA: 40.86000
- LogP: 3.69868
1-Naphthalenepropanenitrile,4-bromo-b-oxo- Related Literature
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Yu Long,Bing Yuan,Jianrui Niu,Xin Tong,Jiantai Ma New J. Chem., 2015,39, 1179-1185
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Qiyuan Wu,Shangmin Xiong,Peichuan Shen,Shen Zhao,Alexander Orlov Catal. Sci. Technol., 2015,5, 2059-2064
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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