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CAS 1124-37-4 Cyanic acid, 3-chlorophenyl ester molecular structure lightbox
CAS RN: 1124-37-4

Cyanic acid, 3-chlorophenyl ester

  • Product code: SSC-012839
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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: 1g
  • 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 1124-37-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1124-37-4 / (3-chlorophenyl) cyanate

3-Chlorophenyl cyanate | DTXSID40504991 | RefChem:278622

Standard CAS: 1124-37-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1124-37-4
Multi CAS
No
Molecular Formula
C7H4ClNO
Molecular Weight
153.560000
Exact Mass
152.998141
SMILES
C1=CC(=CC(=C1)Cl)OC#N
InChI
InChI=1S/C7H4ClNO/c8-6-2-1-3-7(4-6)10-5-9/h1-4H
InChIKey
YVOQQUGUJXFKOC-UHFFFAOYSA-N
Synonyms
3-Chlorophenyl cyanate DTXSID40504991 RefChem:278622 DTXCID70455801 (3-chlorophenyl) cyanate

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
37.69
TPSA
33.02

LogP / Solubility

WLOGP
2.2
MLOGP
1.93
XLogP3
3
Consensus LogP
2.38
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-2.09

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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