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CAS 114-26-1 Propoxur solution, 100μg/mL,u=2% in acetone molecular structure lightbox
CAS RN: 114-26-1

Propoxur solution, 100μg/mL,u=2% in acetone

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  • Product code: LINP816134
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114-26-1 / (2-propan-2-yloxyphenyl) N-methylcarbamate

propoxur | Baygon | 2-Isopropoxyphenyl methylcarbamate

Standard CAS: 114-26-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
114-26-1
Multi CAS
Yes
Molecular Formula
C11H15NO3
Molecular Weight
209.240000
Exact Mass
209.105193
SMILES
CC(C)OC1=CC=CC=C1OC(=O)NC
InChI
InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)
InChIKey
ISRUGXGCCGIOQO-UHFFFAOYSA-N
Synonyms
propoxur Baygon 2-Isopropoxyphenyl methylcarbamate Aprocarb Propoxure

Physical Properties

Melting Point
187 to 197 °F (NIOSH, 2024) 87 °C MP: 91 °C. Unstable in highly alkaline conditions; stable under normal use conditions 91 °C 187-197 °F
Boiling Point
Decomposes (NIOSH, 2024) Decomposes on distillation decomposes Decomposes
Density
1.12 at 20 °C Density (at 20 °C): 1.1 g/cm³
Physical Description
Propoxur is a white to tan crystalline powder with a faint, characteristic odor. Used as an insecticide. (NIOSH, 2024) White to tan, crystalline powder with a faint, characteristic odor. [insecticide]; [NIOSH] WHITE CRYSTALLINE POWDER. White to tan, crystalline powder with a faint, characteristic odor. White to tan, crystalline powder with a faint, characteristic odor. [insecticide]
Appearance
Minute crystals White, crystalline powder White to tan, crystalline solid
State
Solid
Storage Conditions
Provision to contain effluent from fire extinguishing. Separated from food and feedstuffs. Keep in a well-ventilated room. Store only in original container. Store in an area without drain or sewer access. Store in original container, preferably in locked area, away from children, food, feed. Safe Storage of Pesticides. Always store pesticides in their original containers, complete with labels that list ingredients, directions for use, and first aid steps in case of accidental poisoning. Never store pesticides in cabinets with or near food, animal feed, or medical supplies. Do not store pesticides in places where flooding is possible or in places where they might spill or leak into wells, drains, ground water, or surface water. /Residential uses/ 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
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.29
TPSA
47.56

LogP / Solubility

WLOGP
2.19
MLOGP
1.93
XLogP3
1.5
Consensus LogP
1.87
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly 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)
-2.44

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Environmental Hazard Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H301: Toxic if swallowed [Danger Acute toxicity, oral] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H300 (23.8%): Fatal if swallowed [Danger Acute toxicity, oral] H301 (44.5%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P391, P403+P233, P405, and P501 P203, P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P304+P340, P305+P351+P338, P308+P316, P318, P319, P321, P330, P337+P317, P391, P403+P233, P405, and P501 P203, P260, P264, P264+P265, P270, P271, P280, P284, P301+P316, P304+P340, P305+P351+P338, P308+P316, P316, P318, P319, P320, P321, P330, P337+P317, P403+P233, P405, and P501
DOT ID (UN/NA Number)
2758 2992 2991 2757
Hazard Class/Division
6.1
Packing Group
II

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