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CAS 179990-93-3 Ethanone, 1-[4-(difluoromethyl)phenyl]- (9CI) molecular structure lightbox
CAS RN: 179990-93-3

Ethanone, 1-[4-(difluoromethyl)phenyl]- (9CI)

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3 package records2 with current stock1 grade group
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Batchno.20250424 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS179990-93-3
  • Purity/Analytical Methods: >99.0%
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179990-93-3 / 1-[4-(difluoromethyl)phenyl]ethanone

Standard CAS: 179990-93-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
179990-93-3
Multi CAS
No
Molecular Formula
C9H8F2O
Molecular Weight
170.160000
Exact Mass
170.054321
SMILES
CC(=O)C1=CC=C(C=C1)C(F)F
InChI
InChI=1S/C9H8F2O/c1-6(12)7-2-4-8(5-3-7)9(10)11/h2-5,9H,1H3
InChIKey
XSVXRIZSFVAIRI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
41.4
TPSA
17.07

LogP / Solubility

WLOGP
2.83
MLOGP
2.48
XLogP3
2.4
Consensus LogP
2.57
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.35
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)
-1.75

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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