Cas no 627531-80-0 (BENZONITRILE, 2-CHLORO-4-ISOCYANATO-3-METHYL-)
627531-80-0 structure
Product Name:BENZONITRILE, 2-CHLORO-4-ISOCYANATO-3-METHYL-
CAS No:627531-80-0
MF:C9H5ClN2O
MW:192.601800680161
CID:3393427
PubChem ID:16731849
Update Time:2025-04-21
BENZONITRILE, 2-CHLORO-4-ISOCYANATO-3-METHYL- Chemical and Physical Properties
Names and Identifiers
-
- BENZONITRILE, 2-CHLORO-4-ISOCYANATO-3-METHYL-
- 2-Chloro-4-isocyanato-3-Methylbenzonitrile
- 4-Isocyanato-3-Methyl-2-chlorobenzonitrile
- WSLHOMVZQPRIMN-UHFFFAOYSA-N
- 627531-80-0
- 2-chloro-4-isocyanato-3-methyl-benzonitrile
- SCHEMBL1970607
- DB-192649
-
- Inchi： 1S/C9H5ClN2O/c1-6-8(12-5-13)3-2-7(4-11)9(6)10/h2-3H,1H3
- InChI Key： WSLHOMVZQPRIMN-UHFFFAOYSA-N
- SMILES： C(#N)C1=CC=C(N=C=O)C(C)=C1Cl
Computed Properties
- Exact Mass: 192.0090405Da
- Monoisotopic Mass: 192.0090405Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 1
- Complexity: 277
- 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: 53.2?2
BENZONITRILE, 2-CHLORO-4-ISOCYANATO-3-METHYL- Related Literature
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Xu Jie,Deng Xu,Weili Wei RSC Adv., 2019,9, 29149-29153
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Vitaly Gurylev,Chung-Yi Su,Tsong-Pyng Perng Phys. Chem. Chem. Phys., 2016,18, 16033-16038
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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
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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5. Estimating and correcting interference fringes in infrared spectra in infrared hyperspectral imagingGhazal Azarfar,Ebrahim Aboualizadeh,Nicholas M. Walter,Simona Ratti,Camilla Olivieri,Alessandra Norici,Michael Nasse,Achim Kohler,Mario Giordano Analyst, 2018,143, 4674-4683
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