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CAS 122008-85-9 Cyhalofop Butyl molecular structure lightbox
CAS RN: 122008-85-9

Cyhalofop Butyl

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3 package records3 with current stock3 grade groups
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Batchno.20260116 5g / 25g / 100g / 500g Confirm by inquiry Shanghai Inquiry
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Batchno.20251014 5g In stock Shanghai Inquiry
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Batchno.20260204 50mg In stock Inquiry
  • Product code: ICTC2417
  • Purity/Analytical Methods: >97.0%(GC)
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122008-85-9 / butyl (2R)-2-[4-(4-cyano-2-fluorophenoxy)phenoxy]propanoate

Standard CAS: 122008-85-9 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
122008-85-9
Multi CAS
No
Molecular Formula
C20H20FNO4
Molecular Weight
357.400000
Exact Mass
357.137636
SMILES
CCCCOC(=O)[C@@H](C)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)C#N)F
InChI
InChI=1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3/t14-/m1/s1
InChIKey
TYIYMOAHACZAMQ-CQSZACIVSA-N

Physical Properties

Melting Point
49.5 °C
Boiling Point
>270 °C (decomposes)
Density
Specific gravity = 1.172 at 20 °C
Physical Description
Off-white to beige waxy solid (technical product); Clear amber liquid (end-use product); [HSDB]
Appearance
White crystalline solid Waxy off-white to buff colored solid (technical); clear amber liquid (end-use)
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
93.59
TPSA
68.55

LogP / Solubility

WLOGP
4.6
MLOGP
4.07
XLogP3
4.8
Consensus LogP
4.49
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (27.7%): Harmful if swallowed [Warning Acute toxicity, oral] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (73%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H315: Causes skin irritation [Warning Skin corrosion/irritation] H373: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501 P260, P264, P273, P280, P302+P352, P319, P321, P332+P317, P362+P364, P391, and P501 P260, P319, and P501

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