Cas no 3226-41-3 (Thiocyanic acid,4-bromophenyl ester)
3226-41-3 structure
Product Name:Thiocyanic acid,4-bromophenyl ester
CAS No:3226-41-3
MF:C7H4BrNS
MW:214.082359313965
CID:322164
PubChem ID:346253
Update Time:2025-04-19
Thiocyanic acid,4-bromophenyl ester Chemical and Physical Properties
Names and Identifiers
-
- Thiocyanic acid,4-bromophenyl ester
- (4-bromophenyl) thiocyanate
- 4-Brom-1-rhodan-benzol
- 4-Brom-1-thiocyanato-benzol
- 4-bromo-phenyl thiocyanate
- 4-Brom-phenylrhodanid
- 4-Brom-phenylthiocyanat
- Thiocyansaeure-(4-brom-phenylester)
- NSC-404425
- 3226-41-3
- NSC404425
- SCHEMBL14880671
- DTXSID50323615
-
- Inchi： 1S/C7H4BrNS/c8-6-1-3-7(4-2-6)10-5-9/h1-4H
- InChI Key： ZVLFOTJDHQVEOY-UHFFFAOYSA-N
- SMILES： BrC1C=CC(=CC=1)SC#N
Computed Properties
- Exact Mass: 212.92500
- Monoisotopic Mass: 212.92478g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 10
- Rotatable Bond Count: 1
- Complexity: 143
- 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: 3.2
- Topological Polar Surface Area: 49.1?2
Experimental Properties
- PSA: 49.09000
- LogP: 3.02228
Thiocyanic acid,4-bromophenyl ester Related Literature
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
-
Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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Chen-Yu Chien,Sheng-Sheng Yu Chem. Commun., 2020,56, 11949-11952
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
-
Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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