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[ CAS No. 115-20-8 ] {[proInfo.proName]}

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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 115-20-8
Chemical Structure| 115-20-8
Structure of 115-20-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 115-20-8 ]

CAS No. :115-20-8 MDL No. :MFCD00004677
Formula : C2H3Cl3O Boiling Point : -
Linear Structure Formula :- InChI Key :KPWDGTGXUYRARH-UHFFFAOYSA-N
M.W : 149.40 Pubchem ID :8259
Synonyms :
Trichloroethanol

Calculated chemistry of [ 115-20-8 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 27.32
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 1.42
Log Po/w (WLOGP) : 1.35
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 1.75
Consensus Log Po/w : 1.4

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.59
Solubility : 3.8 mg/ml ; 0.0254 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 5.31 mg/ml ; 0.0355 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.59
Solubility : 3.87 mg/ml ; 0.0259 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 115-20-8 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501 UN#:3082
Hazard Statements:H302-H315-H318-H335-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 115-20-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 115-20-8 ]
  • Downstream synthetic route of [ 115-20-8 ]

[ 115-20-8 ] Synthesis Path-Upstream   1~51

  • 1
  • [ 515-84-4 ]
  • [ 115-20-8 ]
Reference: [1] Journal of Organic Chemistry, 1982, vol. 47, # 24, p. 4702 - 4708
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[3] Chemische Berichte, 1923, vol. 56, p. 2285
[4] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1913, vol. 88, p. 122
  • 3
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Reference: [1] Biochemische Zeitschrift, 1924, vol. 152, p. 267[2] Biochemische Zeitschrift, 1924, vol. 152, p. 270
[3] Journal of the American Chemical Society, 1943, vol. 65, p. 2255[4] Journal of the American Chemical Society, 1945, vol. 67, p. 1616
[5] Patent: GB384156, , ,
[6] Journal of the American Chemical Society, 1943, vol. 65, p. 2255[7] Journal of the American Chemical Society, 1945, vol. 67, p. 1616
[8] Journal of the American Chemical Society, 1943, vol. 65, p. 2255[9] Journal of the American Chemical Society, 1945, vol. 67, p. 1616
[10] Journal of the American Chemical Society, 1936, vol. 58, p. 332
[11] Journal of the American Chemical Society, 1936, vol. 58, p. 332
[12] Journal of Organic Chemistry, 1943, vol. 8, p. 228
[13] Biochemische Zeitschrift, 1924, vol. 152, p. 267[14] Biochemische Zeitschrift, 1924, vol. 152, p. 270
[15] Biochemische Zeitschrift, 1924, vol. 152, p. 267[16] Biochemische Zeitschrift, 1924, vol. 152, p. 270
[17] Monatshefte fuer Chemie, 1926, vol. 47, p. 11
[18] Biochemische Zeitschrift, 1924, vol. 152, p. 267[19] Biochemische Zeitschrift, 1924, vol. 152, p. 270
[20] Biochemische Zeitschrift, 1924, vol. 152, p. 267[21] Biochemische Zeitschrift, 1924, vol. 152, p. 270
[22] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 15, p. 94
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[25] Justus Liebigs Annalen der Chemie, 1925, vol. 444, p. 233
[26] Organic Syntheses, 1935, vol. 15, p. 80[27] Organic Syntheses, 1938, vol. 18, p. 88
[28] Journal fuer Praktische Chemie (Leipzig), 1937, vol. <2> 147, p. 226,248
[29] Journal of the American Chemical Society, 1936, vol. 58, p. 332
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[31] Organic Letters, 2008, vol. 10, # 11, p. 2243 - 2246
[32] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 15, p. 95
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[34] Patent: GB384156, , ,
[35] Patent: US1903587, 1932, ,
[36] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 19, p. 152
[37] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 19, p. 158
  • 4
  • [ 24964-64-5 ]
  • [ 115-20-8 ]
  • [ 244621-31-6 ]
Reference: [1] Patent: US6509335, 2003, B1,
  • 5
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  • [ 103426-20-6 ]
  • [ 115-20-8 ]
Reference: [1] Patent: US4721791, 1988, A,
  • 6
  • [ 41262-38-8 ]
  • [ 115-20-8 ]
Reference: [1] Synthetic Communications, 2003, vol. 33, # 23, p. 4005 - 4011
  • 7
  • [ 86379-25-1 ]
  • [ 115-20-8 ]
Reference: [1] Synthetic Communications, 2003, vol. 33, # 23, p. 4005 - 4011
  • 8
  • [ 76-02-8 ]
  • [ 115-20-8 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 1710
[2] Synthetic Communications, 2010, vol. 40, # 19, p. 2897 - 2907
  • 9
  • [ 76-03-9 ]
  • [ 115-20-8 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 1710
  • 10
  • [ 50-00-0 ]
  • [ 67-66-3 ]
  • [ 115-20-8 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1989, vol. 25, # 7.1, p. 1231 - 1237[2] Zhurnal Organicheskoi Khimii, 1989, vol. 25, # 7, p. 1369 - 1376
  • 11
  • [ 75-87-6 ]
  • [ 108-93-0 ]
  • [ 115-20-8 ]
  • [ 108-94-1 ]
Reference: [1] Synthesis, 1996, # 11, p. 1341 - 1344
  • 12
  • [ 19468-97-4 ]
  • [ 115-20-8 ]
Reference: [1] Journal of Physical Chemistry, 1992, vol. 96, # 22, p. 8964 - 8966
  • 13
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  • [ 115-20-8 ]
Reference: [1] Journal of Physical Chemistry, 1992, vol. 96, # 22, p. 8961 - 8964
  • 14
  • [ 67-56-1 ]
  • [ 77989-24-3 ]
  • [ 115-20-8 ]
  • [ 77989-18-5 ]
Reference: [1] Chemistry Letters, 1980, p. 1599 - 1602
  • 15
  • [ 3006-19-7 ]
  • [ 17341-93-4 ]
  • [ 115-20-8 ]
  • [ 5634-37-7 ]
  • [ 80993-64-2 ]
Reference: [1] Organic Process Research and Development, 2015, vol. 19, # 2, p. 378 - 385
  • 16
  • [ 52390-72-4 ]
  • [ 57392-44-6 ]
  • [ 115-20-8 ]
  • [ 39026-94-3 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1992, vol. 31, # 12, p. 883 - 885
  • 17
  • [ 52390-72-4 ]
  • [ 115-20-8 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1992, vol. 31, # 12, p. 883 - 885
  • 18
  • [ 57392-44-6 ]
  • [ 111-27-3 ]
  • [ 115-20-8 ]
  • [ 2639-63-6 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1992, vol. 31, # 12, p. 883 - 885
  • 19
  • [ 111-27-3 ]
  • [ 115-20-8 ]
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  • 20
  • [ 111-27-3 ]
  • [ 115-20-8 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1992, vol. 31, # 12, p. 883 - 885
  • 21
  • [ 111-27-3 ]
  • [ 115-20-8 ]
  • [ 13141-13-4 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1992, vol. 31, # 12, p. 883 - 885
  • 22
  • [ 544445-13-8 ]
  • [ 115-20-8 ]
  • [ 5105-78-2 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 3, p. 782 - 786
  • 23
  • [ 29817-35-4 ]
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  • [ 115-20-8 ]
  • [ 76441-36-6 ]
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  • 24
  • [ 1199-86-6 ]
  • [ 1118-44-1 ]
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  • [ 76441-28-6 ]
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  • 25
  • [ 1118-44-1 ]
  • [ 1215-52-7 ]
  • [ 115-20-8 ]
  • [ 27643-04-5 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1980, vol. 313, # 10, p. 867 - 878
  • 26
  • [ 925-90-6 ]
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  • [ 115-20-8 ]
Reference: [1] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1904, vol. 36, p. 444
  • 27
  • [ 557-20-0 ]
  • [ 75-87-6 ]
  • [ 115-20-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1881, vol. 210, p. 68
  • 28
  • [ 87343-83-7 ]
  • [ 115-20-8 ]
  • [ 64-10-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1984, # 7, p. 1233 - 1238
  • 29
  • [ 69226-51-3 ]
  • [ 115-20-8 ]
  • [ 5329-14-6 ]
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  • 30
  • [ 71-55-6 ]
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  • [ 75-87-6 ]
  • [ 76-03-9 ]
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  • 31
  • [ 79-01-6 ]
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  • [ 76-03-9 ]
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  • 32
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  • 33
  • [ 71-55-6 ]
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Reference: [1] Journal of Physical Chemistry, 1984, vol. 88, # 6, p. 1222 - 1226
  • 34
  • [ 79-01-6 ]
  • [ 115-20-8 ]
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  • 35
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  • 36
  • [ 201601-93-6 ]
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  • [ 84-53-7 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 1999, # 8, p. 1619 - 1625
  • 37
  • [ 60-29-7 ]
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  • [ 75-87-6 ]
  • [ 115-20-8 ]
Reference: [1] Journal of the American Chemical Society, 1945, vol. 67, p. 1616
  • 38
  • [ 60-29-7 ]
  • [ 1462-75-5 ]
  • [ 75-87-6 ]
  • [ 115-20-8 ]
Reference: [1] Journal of the American Chemical Society, 1936, vol. 58, p. 332
  • 39
  • [ 60-29-7 ]
  • [ 693-25-4 ]
  • [ 75-87-6 ]
  • [ 115-20-8 ]
Reference: [1] Journal of the American Chemical Society, 1945, vol. 67, p. 1616
  • 40
  • [ 60-29-7 ]
  • [ 75-87-6 ]
  • [ 6921-34-2 ]
  • [ 115-20-8 ]
  • [ 74592-82-8 ]
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[2] Journal of Organic Chemistry, 1943, vol. 8, p. 228
  • 41
  • [ 60-29-7 ]
  • [ 75-87-6 ]
  • [ 300-57-2 ]
  • [ 115-20-8 ]
  • [ 1087-49-6 ]
Reference: [1] Journal of the American Chemical Society, 1936, vol. 58, p. 332
  • 42
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  • [ 75-87-6 ]
  • [ 292638-84-7 ]
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  • [ 1083-56-3 ]
Reference: [1] Journal of the American Chemical Society, 1936, vol. 58, p. 332
  • 43
  • [ 60-29-7 ]
  • [ 676-58-4 ]
  • [ 75-87-6 ]
  • [ 71-43-2 ]
  • [ 115-20-8 ]
  • [ 76-00-6 ]
Reference: [1] Journal of the American Chemical Society, 1941, vol. 63, p. 2306,2307
  • 44
  • [ 60-29-7 ]
  • [ 75-16-1 ]
  • [ 75-87-6 ]
  • [ 71-43-2 ]
  • [ 115-20-8 ]
  • [ 76-00-6 ]
Reference: [1] Journal of the American Chemical Society, 1941, vol. 63, p. 2306,2307
  • 45
  • [ 555-31-7 ]
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  • 46
  • [ 683-60-3 ]
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  • [ 67-63-0 ]
  • [ 115-20-8 ]
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[2] Patent: DE565157, 1931, ,
[3] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 19, p. 152
[4] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 19, p. 158
  • 47
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  • [ 115-20-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1925, vol. 444, p. 233
[2] Monatshefte fuer Chemie, 1926, vol. 47, p. 11
  • 48
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Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1937, vol. <2> 147, p. 226,248
  • 49
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  • [ 4426-31-7 ]
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  • 50
  • [ 109-88-6 ]
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  • [ 598-99-2 ]
  • [ 13686-37-8 ]
Reference: [1] Biochemische Zeitschrift, 1924, vol. 152, p. 267[2] Biochemische Zeitschrift, 1924, vol. 152, p. 270
  • 51
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Reference: [1] Patent: US2057964, , ,
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 19, p. 150
[3] Patent: US2057964, , ,
[4] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 19, p. 150
[5] Patent: US2057964, 1930, ,
[6] Patent: US2057964, 1930, ,
[7] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 19, p. 150
[8] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 19, p. 150
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