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CAS 10061-01-5 cis-1,3-Dichloropropene molecular structure lightbox
CAS RN: 10061-01-5

cis-1,3-Dichloropropene

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  • Product code: ICTD2792
  • Purity/Analytical Methods: >98.0%(GC)
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10061-01-5 / (Z)-1,3-dichloroprop-1-ene

trans-1,3-Dichloropropene | (E)-1,3-Dichloropropene | (E)-1,3-Dichloro-1-propene

Standard CAS: 10061-01-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
10061-01-5
Multi CAS
Yes
Molecular Formula
C3H4Cl2
Molecular Weight
110.970000
Exact Mass
109.969006
SMILES
C(/C=C\Cl)Cl
InChI
InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1-
InChIKey
UOORRWUZONOOLO-UPHRSURJSA-N
Synonyms
trans-1,3-Dichloropropene (E)-1,3-Dichloropropene (E)-1,3-Dichloro-1-propene trans-1,3-Dichloro-1-propene Telone II

Physical Properties

Boiling Point
219.7 °F at 760 mmHg (NTP, 1992) 104.3 °C
Density
1.217 at 68 °F (NTP, 1992) - Denser than water; will sink 1.224 @ 20 °C
Physical Description
Cis-1,3-dichloro-1-propene is a colorless to amber liquid with a sweetish odor. (NTP, 1992) Colorless to straw-colored liquid with a sharp, sweet, irritating, chloroform-like odor. [insecticide] [Note: Exists as mixture of cis- & trans-isomers.] [NIOSH]
Appearance
COLORLESS LIQUID
State
Liquid
Storage Conditions
STORAGE PRECAUTIONS: You should protect this material from exposure to light, and store it in a refrigerator. STORE AWAY FROM SOURCES OF IGNITION. (NTP, 1992) PRECAUTIONS FOR "CARCINOGENS": Storage site should be as close as practical to lab in which carcinogens are to be used, so that only small quantities required for ... expt need to be carried. Carcinogens should be kept in only one section of cupboard, an explosion-proof refrigerator or freezer (depending on chemicophysical properties ...) that bears appropriate label. An inventory ... should be kept, showing quantity of carcinogen & date it was acquired ... Facilities for dispensing ... should be contiguous to storage area. /Chemical Carcinogens/

Computed Properties

Structural Parameters

Heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
Molar refractivity
25.71
TPSA
0.0000

LogP / Solubility

WLOGP
1.98
MLOGP
1.73
XLogP3
1.7
Consensus LogP
1.8
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.14
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)
-1.99

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

Safety & Transport

Pictogram(s)
Flammable Acute Toxic Health Hazard Environmental Hazard Irritant
Signal
Danger
GHS Hazard Statements
H226: Flammable liquid and vapor [Warning Flammable liquids] H301: Toxic if swallowed [Danger Acute toxicity, oral] H304: May be fatal if swallowed and enters airways [Danger Aspiration hazard] H311: Toxic in contact with skin [Danger Acute toxicity, dermal] H315: Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P331, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501
DOT ID (UN/NA Number)
2047

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