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CAS 101975-20-6 1-[4-(difluoromethoxy)-3-methoxyphenyl]ethan-1-one molecular structure lightbox
CAS RN: 101975-20-6

1-[4-(difluoromethoxy)-3-methoxyphenyl]ethan-1-one

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Batchno.20260420 1g In stock Shanghai Inquiry
Batchno.20250127 250mg In stock Shanghai Inquiry
Batchno.20251217 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
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  • Product code: starshine_CAS101975-20-6
  • Purity/Analytical Methods: >99.0%
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101975-20-6 / 1-[4-(difluoromethoxy)-3-methoxyphenyl]ethanone

1-[4-(difluoromethoxy)-3-methoxyphenyl]ethan-1-one | 1-(4-(Difluoromethoxy)-3-methoxyphenyl)ethan-1-one | RefChem:424424

Standard CAS: 101975-20-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101975-20-6
Multi CAS
No
Molecular Formula
C10H10F2O3
Molecular Weight
216.180000
Exact Mass
216.059801
SMILES
CC(=O)C1=CC(=C(C=C1)OC(F)F)OC
InChI
InChI=1S/C10H10F2O3/c1-6(13)7-3-4-8(15-10(11)12)9(5-7)14-2/h3-5,10H,1-2H3
InChIKey
FWNOLCFYMAUUON-UHFFFAOYSA-N
Synonyms
1-[4-(difluoromethoxy)-3-methoxyphenyl]ethan-1-one 1-(4-(Difluoromethoxy)-3-methoxyphenyl)ethan-1-one RefChem:424424 830-836-9 1-[4-(difluoromethoxy)-3-methoxyphenyl]ethanone

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
49.63
TPSA
35.53

LogP / Solubility

WLOGP
2.5
MLOGP
2.2
XLogP3
2.5
Consensus LogP
2.4
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-2.26

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): 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] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
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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