CAS RN: 175136-82-0
2-CHLORO-6-FLUOROBENZYLIDENEACETONE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250301 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS175136-82-0
- Purity/Analytical Methods: >99.0%
175136-82-0 / (E)-4-(2-chloro-6-fluorophenyl)but-3-en-2-one
Basic Information
CAS
175136-82-0
Multi CAS
No
Molecular Formula
C10H8ClFO
Molecular Weight
198.620000
Exact Mass
198.024771
SMILES
CC(=O)/C=C/C1=C(C=CC=C1Cl)F
InChI
InChI=1S/C10H8ClFO/c1-7(13)5-6-8-9(11)3-2-4-10(8)12/h2-6H,1H3
InChIKey
VZRBDBXFAKDNDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
51.13
TPSA
17.07
LogP / Solubility
WLOGP
3.08
MLOGP
2.71
XLogP3
2.8
Consensus LogP
2.86
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-1.74
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)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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![CAS 175137-13-0 7-METHYL-3,4-DIHYDROTHIENO[3,2-D]PYRIMIDIN-4-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/175137-13-0.gif)