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CAS 138555-57-4 2-CHLOROCINNAMALDEHYDE molecular structure lightbox
CAS RN: 138555-57-4

2-CHLOROCINNAMALDEHYDE

  • Product code: SSC-048526
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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: 25g
  • 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 138555-57-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

138555-57-4 / (E)-3-(2-chlorophenyl)prop-2-enal

Standard CAS: 138555-57-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
138555-57-4
Multi CAS
No
Molecular Formula
C9H7ClO
Molecular Weight
166.600000
Exact Mass
166.018543
SMILES
C1=CC=C(C(=C1)/C=C/C=O)Cl
InChI
InChI=1S/C9H7ClO/c10-9-6-2-1-4-8(9)5-3-7-11/h1-7H/b5-3+
InChIKey
HGBCDXOKFIDHNS-HWKANZROSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
46.55
TPSA
17.07

LogP / Solubility

WLOGP
2.55
MLOGP
2.24
XLogP3
2.5
Consensus LogP
2.43
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly 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)
-1.92

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)
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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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