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CAS 31076-84-3 Benzoyl chloride, 4-acetyl- (9CI) molecular structure lightbox
CAS RN: 31076-84-3

Benzoyl chloride, 4-acetyl- (9CI)

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250805 1g In stock Inquiry
Batchno.20250106 5g In stock Inquiry
  • Product code: SSC-136320
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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: 5g
  • Available purity: ≥95%
  • 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 31076-84-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

31076-84-3 / 4-acetylbenzoyl chloride

Standard CAS: 31076-84-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
31076-84-3
Multi CAS
No
Molecular Formula
C9H7CLO2
Molecular Weight
182.600000
Exact Mass
182.013457
InChI
InChI=1S/C9H7ClO2/c1-6(11)7-2-4-8(5-3-7)9(10)12/h2-5H,1H3
InChIKey
UZPDKLGPANSZTM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
46.63
TPSA
34.14

LogP / Solubility

WLOGP
2.27
MLOGP
1.99
XLogP3
2.6
Consensus LogP
2.29
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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)
-2.22

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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