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CAS 111-91-1 Bis(2-chloroethoxy)methane molecular structure lightbox
CAS RN: 111-91-1

Bis(2-chloroethoxy)methane

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  • Product code: starshine_CAS111-91-1
  • Purity/Analytical Methods: >99.0%
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111-91-1 / 1-chloro-2-(2-chloroethoxymethoxy)ethane

BIS(2-CHLOROETHOXY)METHANE | Dichloroethylformal | Dichloroethyl formal

Standard CAS: 111-91-1 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
111-91-1
Multi CAS
No
Molecular Formula
C5H10Cl2O2
Molecular Weight
173.030000
Exact Mass
172.005785
SMILES
C(CCl)OCOCCCl
InChI
InChI=1S/C5H10Cl2O2/c6-1-3-8-5-9-4-2-7/h1-5H2
InChIKey
NLXGURFLBLRZRO-UHFFFAOYSA-N
Synonyms
BIS(2-CHLOROETHOXY)METHANE Dichloroethylformal Dichloroethyl formal 2,2-Dichloroethylformal Bis(2-chloroethyl) formal

Physical Properties

Melting Point
Freezing point= -32.8 °C
Boiling Point
424.6 °F at 760 mmHg (NTP, 1992) 218.1 °C
Density
1.2339 @ 20 °C/20 °C
Physical Description
Bis(2-chloroethoxy)methane, [liquid] appears as a colorless liquid. Boiling point 217.5 °C, Flash point 230 °F. Density 1.23 g / cm3. May be toxic by ingestion or inhalation. Severely irritates skin, eyes, and mucous membranes. Used as a solvent. Colorless liquid; Water solubility = 7.8 g/L at 20 deg C; [HSDB] Colorless liquid; Slightly soluble in water
Appearance
Colorless liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
38.21
TPSA
18.46

LogP / Solubility

WLOGP
1.45
MLOGP
1.28
XLogP3
1.2
Consensus LogP
1.31
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately 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)
-2.74

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (99.1%): Toxic if swallowed [Danger Acute toxicity, oral] H312 (74.1%): Harmful in contact with skin [Warning Acute toxicity, dermal] H330 (72.2%): Fatal if inhaled [Danger Acute toxicity, inhalation] H370 (61.1%): Causes damage to organs [Danger Specific target organ toxicity, single exposure] H373 (73.1%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P260, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P308+P316, P316, P317, P319, P320, P321, P330, P362+P364, P403+P233, P405, and P501 P260, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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