Cas no 52999-16-3 (3-Butyn-1-ol, 4-(4-chlorophenyl)-)
52999-16-3 structure
Product Name:3-Butyn-1-ol, 4-(4-chlorophenyl)-
CAS No:52999-16-3
MF:C10H9ClO
MW:180.630861997604
CID:358281
PubChem ID:12260353
Update Time:2025-04-19
3-Butyn-1-ol, 4-(4-chlorophenyl)- Chemical and Physical Properties
Names and Identifiers
-
- 3-Butyn-1-ol, 4-(4-chlorophenyl)-
- 4-(4-chlorophenyl)but-3-yn-1-ol
- 52999-16-3
- 4-(4-chlorophenyl)-3- butyn-1-ol
- 4-(4-Chloro-phenyl)-but-3-yn-1-ol
- SCHEMBL9663162
- DTXSID90482851
- 4-(4-Chlorophenyl)-3-butyn-1-ol
- WNGPMJTUAQQXKH-UHFFFAOYSA-N
- AKOS010019369
-
- Inchi： 1S/C10H9ClO/c11-10-6-4-9(5-7-10)3-1-2-8-12/h4-7,12H,2,8H2
- InChI Key： WNGPMJTUAQQXKH-UHFFFAOYSA-N
- SMILES： ClC1C=CC(C#CCCO)=CC=1
Computed Properties
- Exact Mass: 180.03427
- Monoisotopic Mass: 180.0341926g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 12
- Rotatable Bond Count: 2
- Complexity: 181
- 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: 2.5
- Topological Polar Surface Area: 20.2?2
Experimental Properties
- PSA: 20.23
3-Butyn-1-ol, 4-(4-chlorophenyl)- Related Literature
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Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
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Xue-Ying Wang,Ying Pei,Min Xie,Zi-He Jin,Ya-Shi Xiao,Yang Wang,Li-Na Zhang,Yan Li,Wei-Hua Huang Lab Chip, 2015,15, 1178-1187
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Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
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Stephen P. Fletcher,Richard B. C. Jagt,Ben L. Feringa Chem. Commun., 2007, 2578-2580
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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