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CAS 129714-97-2 3,5-Difluorobenzoyl Chloride molecular structure lightbox
CAS RN: 129714-97-2

3,5-Difluorobenzoyl Chloride

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250804 1g / 5g / 25g / 100g Confirm by inquiry Shandong, Shanghai, Chongqing Inquiry
  • Product code: ICTD3407
  • Purity/Analytical Methods: >98.0%(GC)(T)
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129714-97-2 / 3,5-difluorobenzoyl chloride

Standard CAS: 129714-97-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
129714-97-2
Multi CAS
No
Molecular Formula
C7H3ClF2O
Molecular Weight
176.550000
Exact Mass
175.984049
SMILES
C1=C(C=C(C=C1F)F)C(=O)Cl
InChI
InChI=1S/C7H3ClF2O/c8-7(11)4-1-5(9)3-6(10)2-4/h1-3H
InChIKey
OYZWEOORLJBPMA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
36.54
TPSA
17.07

LogP / Solubility

WLOGP
2.34
MLOGP
2.06
XLogP3
2.6
Consensus LogP
2.33
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-2.13

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (83.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501

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