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CAS 1689-99-2 Bromoxynil octanoate molecular structure lightbox
CAS RN: 1689-99-2

Bromoxynil octanoate

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  • Product code: starshine_CAS1689-99-2
  • Purity/Analytical Methods: >99.0%
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1689-99-2 / (2,6-dibromo-4-cyanophenyl) octanoate

Standard CAS: 1689-99-2 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1689-99-2
Multi CAS
No
Molecular Formula
C15H17Br2NO2
Molecular Weight
403.110000
Exact Mass
402.960550
SMILES
CCCCCCCC(=O)OC1=C(C=C(C=C1Br)C#N)Br
InChI
InChI=1S/C15H17Br2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3
InChIKey
DQKWXTIYGWPGOO-UHFFFAOYSA-N

Physical Properties

Melting Point
45-46 °C
Physical Description
Bromoxynil octanoate, [solid] appears as a solid. Used as a selective contact herbicide. Solid; [Merck Index] Nearly white crystalline solid
Appearance
Cream, waxy solid Clear, amber waxy solid
State
Solid
Storage Conditions
Handle carefully ... Do not use or store near heat or open flame. Store at temperature above 3 °F. If allowed to freeze, remix before using. Do not contaminate water, food or feed by storage or disposal of this chemical.

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
85.57
TPSA
50.09

LogP / Solubility

WLOGP
5.35
MLOGP
4.73
XLogP3
5.8
Consensus LogP
5.29
Log S (ESOL)
-5.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.56
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
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 Health Hazard Environmental Hazard Irritant
Signal
Danger
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral] H317: May cause an allergic skin reaction [Warning Sensitization, Skin] H331: Toxic if inhaled [Danger Acute toxicity, inhalation] H361d ***: Suspected of damaging the unborn child [Warning Reproductive toxicity] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P203, P261, P264, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P316, P318, P321, P330, P333+P317, P362+P364, P391, P403+P233, P405, and P501 P203, P261, P264, P270, P271, P272, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P316, P317, P318, P321, P330, P333+P317, P362+P364, P391, P403+P233, P405, and P501

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