Cas no 13313-91-2 (Acetic acid,2,2,2-trichloro-, propyl ester)
13313-91-2 structure
Product Name:Acetic acid,2,2,2-trichloro-, propyl ester
CAS No:13313-91-2
MF:C5H7Cl3O2
MW:205.46687912941
CID:178112
PubChem ID:139430
Update Time:2025-04-19
Acetic acid,2,2,2-trichloro-, propyl ester Chemical and Physical Properties
Names and Identifiers
-
- Acetic acid,2,2,2-trichloro-, propyl ester
- n-Propyl trichloroacetate
- propyl 2,2,2-trichloroacetate
- Acetic acid, trichloro-, propyl ester
- Propyl trichloroacetate
- Trichloroacetic acid propyl ester
- Propyltrichloracetat
- QWWBZHDIGCDTLY-UHFFFAOYSA-N
- NSC50958
- NSC-50958
- 13313-91-2
- trichloro-acetic acid propyl ester
- NSC 50958
- DTXSID70157974
- AKOS024390946
- Trichloroacetic acid, propyl ester
- SCHEMBL8746450
-
- Inchi： 1S/C5H7Cl3O2/c1-2-3-10-4(9)5(6,7)8/h2-3H2,1H3
- InChI Key： QWWBZHDIGCDTLY-UHFFFAOYSA-N
- SMILES： ClC(C(=O)OCCC)(Cl)Cl
Computed Properties
- Exact Mass: 203.95131
- Monoisotopic Mass: 203.951163g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 10
- Rotatable Bond Count: 3
- Complexity: 119
- 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: 2.9
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- Density: 1.3221
- Boiling Point: 295.07°C (rough estimate)
- Refractive Index: 1.4501 (estimate)
- PSA: 26.3
Acetic acid,2,2,2-trichloro-, propyl ester Related Literature
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1. 369. Physical properties and chemical constitution. Part XXIII. Miscellaneous compounds. Investigation of the so-called co-ordinate or dative link in esters of oxy-acids and in nitro-paraffins by molecular refractivity determinations. atomic, structural, and group parachors and refractivitiesArthur I. Vogel J. Chem. Soc. 1948 1833
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S. A. Mumford,J. W. C. Phillips J. Chem. Soc. 1950 75
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3. Synthesis of 3,4-bridged indoles by photocyclisation reactions. Part 2. Photocyclisation of halogenoacetyl tryptophol derivatives and α-chloro indol-3-ylalkanoate estersAnthony L. Beck,Mark Mascal,Christopher J. Moody,William J. Coates J. Chem. Soc. Perkin Trans. 1 1992 813
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4. NotesMaxwell Gordon,John H. Weisburger,Elizabeth K. Weisburger,D. H. Marrian,G. B. Portor,W. G. H. Edwards,R. Hodges,J. K. Norymberski,P. F. Holt,B. P. Hughes J. Chem. Soc. 1954 757
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