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CAS 1075-77-0 p-Chlorocinnamaldehyde molecular structure lightbox
CAS RN: 1075-77-0

p-Chlorocinnamaldehyde

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250411 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1075-77-0
  • Purity/Analytical Methods: >99.0%
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1075-77-0 / (E)-3-(4-chlorophenyl)prop-2-enal

2-Propenal, 3-(4-chlorophenyl)- | p-Chlorocinnamaldehyde | 3-(4-chlorophenyl)-propenal

Standard CAS: 1075-77-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1075-77-0
Multi CAS
Yes
Molecular Formula
C9H7ClO
Molecular Weight
166.600000
Exact Mass
166.018543
SMILES
C1=CC(=CC=C1/C=C/C=O)Cl
InChI
InChI=1S/C9H7ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h1-7H/b2-1+
InChIKey
HONRSHHPFBMLBT-OWOJBTEDSA-N
Synonyms
2-Propenal, 3-(4-chlorophenyl)- p-Chlorocinnamaldehyde 3-(4-chlorophenyl)-propenal SCHEMBL431859 SCHEMBL2342486

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
2.1
Consensus LogP
2.3
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] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 P261, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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