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CAS 1012868-70-0 POTASSIUM 2-FLUORO-5-FORMYLPHENYLTRIFLUOROBORATE molecular structure lightbox
CAS RN: 1012868-70-0

POTASSIUM 2-FLUORO-5-FORMYLPHENYLTRIFLUOROBORATE

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260531 1g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260611 250mg In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250305 5g In stock Shenzhen, Tianjin, Wuhan Inquiry
  • Product code: starshine_CAS1012868-70-0
  • Purity/Analytical Methods: >99.0%
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1012868-70-0 / potassium trifluoro-(2-fluoro-5-formylphenyl)boranuide

POTASSIUM 2-FLUORO-5-FORMYLPHENYLTRIFLUOROBORATE | RefChem:867563 | 664-034-3

Standard CAS: 1012868-70-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1012868-70-0
Multi CAS
No
Molecular Formula
C7H4BF4KO
Molecular Weight
230.010000
Exact Mass
229.992839
SMILES
[B-](C1=C(C=CC(=C1)C=O)F)(F)(F)F.[K+]
InChI
InChI=1S/C7H4BF4O.K/c9-7-2-1-5(4-13)3-6(7)8(10,11)12;/h1-4H;/q-1;+1
InChIKey
HCTPXGYDPRWOOU-UHFFFAOYSA-N
Synonyms
POTASSIUM 2-FLUORO-5-FORMYLPHENYLTRIFLUOROBORATE RefChem:867563 664-034-3 Potassium (2-fluoro-5-formylphenyl)trifluoroborate MFCD09993332

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
40.5
TPSA
17.07

LogP / Solubility

WLOGP
-1.3
MLOGP
-1.14
XLogP3
-1.3
Consensus LogP
-1.25
Log S (ESOL)
-0.63
Class (ESOL)
Very soluble
Log S (Ali)
-0.51
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.31
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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