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CAS 302-17-0 Chloral Hydrate molecular structure lightbox
CAS RN: 302-17-0

Chloral Hydrate

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  • Product code: ICTC0073
  • Purity/Analytical Methods: >99.0%(T)
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302-17-0 / 2,2,2-trichloroethane-1,1-diol

Standard CAS: 302-17-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
302-17-0
Multi CAS
Yes
Molecular Formula
C2H3CL3O2
Molecular Weight
165.400000
Exact Mass
163.919862
InChI
InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
InChIKey
RNFNDJAIBTYOQL-UHFFFAOYSA-N

Physical Properties

Melting Point
135 °F (NTP, 1992) 57 °C MP: 57 °C when heated in an open vessel. BP 98 °C with dissociation into chloral and water. 57-60 °C
Boiling Point
207.5 °F at 760 mmHg (NTP, 1992) 96 °C (decomposes)
Density
1.9081 at 68 °F (NTP, 1992) - Denser than water; will sink 1.9081 g/cu cm at 20 °C/4 °C 1.9 g/cm³
Physical Description
Transparent colorless crystals or white crystalline solid. Aromatic penetrating slightly acrid odor and a slightly bitter caustic taste. Alcoholic solution (1 in 20) does not at once redden moistened blue litmus paper. (NTP, 1992) Colorless transparent solid with a penetrating, slightly acrid odor; [Hawley] Colorless or white solid; Colorless liquid; [HSDB] Crystalline solid; TRANSPARENT COLOURLESS CRYSTALS WITH CHARACTERISTIC ODOUR.
Appearance
COLORLESS OR WHITE CRYSTALS Transparent, colorless crystals Large, monoclinic plates
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
28.52
TPSA
40.46

LogP / Solubility

WLOGP
0.67
MLOGP
0.58
XLogP3
1
Consensus LogP
0.75
Log S (ESOL)
-1.29
Class (ESOL)
Soluble
Log S (Ali)
-1.4
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.29
Class (SILICOS-IT)
Soluble

ADME

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)
-3.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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