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CAS 1215034-77-7 2,3-Difluoro-4-(trifluoromethyl)pyridine molecular structure lightbox
CAS RN: 1215034-77-7

2,3-Difluoro-4-(trifluoromethyl)pyridine

  • Product code: SSC-023996
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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: ＞97%
  • 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 1215034-77-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1215034-77-7 / 2,3-difluoro-4-(trifluoromethyl)pyridine

Standard CAS: 1215034-77-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1215034-77-7
Multi CAS
No
Molecular Formula
C6H2F5N
Molecular Weight
183.080000
Exact Mass
183.010740
SMILES
C1=CN=C(C(=C1C(F)(F)F)F)F
InChI
InChI=1S/C6H2F5N/c7-4-3(6(9,10)11)1-2-12-5(4)8/h1-2H
InChIKey
ZOMVJIOHXSXCIP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
1
Molar refractivity
29.16
TPSA
12.89

LogP / Solubility

WLOGP
2.38
MLOGP
2.09
XLogP3
2.3
Consensus LogP
2.26
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately 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)
-2.15

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)
Flammable Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H226 (33.3%): Flammable liquid and vapor [Warning Flammable liquids] H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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