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CAS 97985-66-5 3-Bromocinnamaldehyde molecular structure lightbox
CAS RN: 97985-66-5

3-Bromocinnamaldehyde

  • Product code: SSC-212426
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 97985-66-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Beijing Inquiry
0.25g >95% 5 In Stock Hong Kong Inquiry
1g >95% 5 In Stock Beijing Inquiry
5g >95% 2 In Stock Hong Kong Inquiry

97985-66-5 / 3-(3-bromophenyl)prop-2-enal

Standard CAS: 97985-66-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
97985-66-5
Multi CAS
Yes
Molecular Formula
C9H7BRO
Molecular Weight
211.050000
Exact Mass
209.968030
InChI
InChI=1S/C9H7BrO/c10-9-5-1-3-8(7-9)4-2-6-11/h1-7H/b4-2+
InChIKey
QICJGJJHIQBWJR-DUXPYHPUSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
49.24
TPSA
17.07

LogP / Solubility

WLOGP
2.66
MLOGP
2.34
XLogP3
2.5
Consensus LogP
2.5
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
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)
-2.12

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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