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CAS 114829-07-1 Ethanone, 2,2-difluoro-1-(4-methoxyphenyl)- (9CI) molecular structure lightbox
CAS RN: 114829-07-1

Ethanone, 2,2-difluoro-1-(4-methoxyphenyl)- (9CI)

  • Product code: SSC-014558
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 114829-07-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

114829-07-1 / 2,2-difluoro-1-(4-methoxyphenyl)ethanone

2,2-difluoro-1-(4-methoxyphenyl)ethanone | Ethanone, 2,2-difluoro-1-(4-methoxyphenyl)- (9CI) | 2,2-difluoro-1-(4-methoxyphenyl)ethan-1-one

Standard CAS: 114829-07-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114829-07-1
Multi CAS
No
Molecular Formula
C9H8F2O2
Molecular Weight
186.150000
Exact Mass
186.049236
SMILES
COC1=CC=C(C=C1)C(=O)C(F)F
InChI
InChI=1S/C9H8F2O2/c1-13-7-4-2-6(3-5-7)8(12)9(10)11/h2-5,9H,1H3
InChIKey
MEHGSTAWEFSOKW-UHFFFAOYSA-N
Synonyms
2,2-difluoro-1-(4-methoxyphenyl)ethanone Ethanone, 2,2-difluoro-1-(4-methoxyphenyl)- (9CI) 2,2-difluoro-1-(4-methoxyphenyl)ethan-1-one MFCD13172721 2,2-DIFLUORO-1-(4-METHOXYPHENYL)-ETHANONE

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
43.33
TPSA
26.3

LogP / Solubility

WLOGP
2.14
MLOGP
1.88
XLogP3
2.6
Consensus LogP
2.21
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
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)
-2.33

Drug-likeness / Medicinal Chemistry

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

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