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CAS 4300-97-4 3-Chloropivaloyl Chloride molecular structure lightbox
CAS RN: 4300-97-4

3-Chloropivaloyl Chloride

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250623 5g / 25g / 100g / 500g / 2.5kg / 10kg Confirm by inquiry Shanghai, Shandong, Hebei 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250805 25g / 100g / 500g Out of stock 8-10 business days Inquiry
  • Product code: ICTC1243
  • Purity/Analytical Methods: >97.0%(GC)(T)
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4300-97-4 / 3-chloro-2,2-dimethylpropanoyl chloride

Standard CAS: 4300-97-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
4300-97-4
Multi CAS
Yes
Molecular Formula
C5H8CL2O
Molecular Weight
155.020000
Exact Mass
153.995220
InChI
InChI=1S/C5H8Cl2O/c1-5(2,3-6)4(7)8/h3H2,1-2H3
InChIKey
MQZNDDUMJVSIMH-UHFFFAOYSA-N

Physical Properties

Physical Description
Chloropivaloyl chloride appears as a colorless liquid. Very toxic by ingestion, inhalation and skin absorption. Corrosive. Contact may severely irritate skin, eyes, and mucous membranes. Used to make other chemicals. Colorless liquid; [CAMEO]
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
35.36
TPSA
17.07

LogP / Solubility

WLOGP
2.02
MLOGP
1.77
XLogP3
2.2
Consensus LogP
2
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
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)
-2.23

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

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