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CAS 1214358-15-2 1-(Difluoromethyl)-3-(trifluoromethyl)benzene molecular structure lightbox
CAS RN: 1214358-15-2

1-(Difluoromethyl)-3-(trifluoromethyl)benzene

  • Product code: SSC-023779
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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: 5g
  • 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 1214358-15-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1214358-15-2 / 1-(difluoromethyl)-3-(trifluoromethyl)benzene

Standard CAS: 1214358-15-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1214358-15-2
Multi CAS
No
Molecular Formula
C8H5F5
Molecular Weight
196.120000
Exact Mass
196.031141
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C(F)F
InChI
InChI=1S/C8H5F5/c9-7(10)5-2-1-3-6(4-5)8(11,12)13/h1-4,7H
InChIKey
AERRYTMKZDHTNF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
36.4
TPSA
0.0000

LogP / Solubility

WLOGP
3.64
MLOGP
3.21
XLogP3
3.6
Consensus LogP
3.48
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly 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)
-1.33

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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