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CAS 53130-44-2 2,6-BIS(TRIFLUOROMETHYL)BENZOYL CHLORIDE molecular structure lightbox
CAS RN: 53130-44-2

2,6-BIS(TRIFLUOROMETHYL)BENZOYL CHLORIDE

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251006 10g In stock Shanghai Inquiry
Batchno.20250912 1g In stock Shanghai Inquiry
Batchno.20260523 250mg In stock Shanghai Inquiry
Batchno.20260119 25g In stock Shanghai Inquiry
Batchno.20250919 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS53130-44-2
  • Purity/Analytical Methods: >99.0%
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53130-44-2 / 2,6-bis(trifluoromethyl)benzoyl chloride

Standard CAS: 53130-44-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
53130-44-2
Multi CAS
No
Molecular Formula
C9H3CLF6O
Molecular Weight
276.560000
Exact Mass
275.977661
InChI
InChI=1S/C9H3ClF6O/c10-7(17)6-4(8(11,12)13)2-1-3-5(6)9(14,15)16/h1-3H
InChIKey
NQMCJGTVZMBTDS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
46.63
TPSA
17.07

LogP / Solubility

WLOGP
4.1
MLOGP
3.62
XLogP3
4.2
Consensus LogP
3.97
Log S (ESOL)
-4.33
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.98
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-1.49

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

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