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CAS 1122-85-6 phenyl cyanate molecular structure lightbox
CAS RN: 1122-85-6

phenyl cyanate

  • Product code: SSC-012679
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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: 5g
  • 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 1122-85-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1122-85-6 / phenyl cyanate

Phenyl cyanate | Cyanic acid, phenyl ester | Phenylcyanate

Standard CAS: 1122-85-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1122-85-6
Multi CAS
Yes
Molecular Formula
C7H5NO
Molecular Weight
119.120000
Exact Mass
119.037114
SMILES
C1=CC=C(C=C1)OC#N
InChI
InChI=1S/C7H5NO/c8-6-9-7-4-2-1-3-5-7/h1-5H
InChIKey
CWHFDTWZHFRTAB-UHFFFAOYSA-N
Synonyms
Phenyl cyanate Cyanic acid, phenyl ester Phenylcyanate 1-CYANATOBENZENE Phenylcyanat

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
32.68
TPSA
33.02

LogP / Solubility

WLOGP
1.55
MLOGP
1.35
XLogP3
2.2
Consensus LogP
1.7
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
Class (SILICOS-IT)
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)
-2.35

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 Health Hazard
Signal
Danger
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501

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