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CAS 112-77-6 Oleoyl Chloride molecular structure lightbox
CAS RN: 112-77-6

Oleoyl Chloride

  • Product code: SSC-012508
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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: 1000g
  • Available purity: 80%
  • 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 112-77-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1000g 80% 0 Out of Stock Shenzhen Inquiry

112-77-6 / (Z)-octadec-9-enoyl chloride

9-Octadecenoyl chloride | DTXSID40861738 | RefChem:313237

Standard CAS: 112-77-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
112-77-6
Multi CAS
Yes
Molecular Formula
C18H33ClO
Molecular Weight
300.900000
Exact Mass
300.221993
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)Cl
InChI
InChI=1S/C18H33ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3/b10-9-
InChIKey
MLQBTMWHIOYKKC-KTKRTIGZSA-N
Synonyms
9-Octadecenoyl chloride DTXSID40861738 RefChem:313237 DTXCID80810624 octadec-9-enoyl chloride

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.83
Rotatable bonds
15
H-bond acceptors
1
Molar refractivity
90.31
TPSA
17.07

LogP / Solubility

WLOGP
6.79
MLOGP
5.99
XLogP3
8.3
Consensus LogP
7.03
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.05
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
0.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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