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CAS 1197-58-6 4-METHOXYBENZYL ISOCYANIDE molecular structure lightbox
CAS RN: 1197-58-6

4-METHOXYBENZYL ISOCYANIDE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250417 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-020388
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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 1197-58-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1197-58-6 / 1-(isocyanomethyl)-4-methoxybenzene

4-Methoxybenzylisocyanide | DTXSID00332313 | RefChem:293989

Standard CAS: 1197-58-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1197-58-6
Multi CAS
No
Molecular Formula
C9H9NO
Molecular Weight
147.170000
Exact Mass
147.068414
SMILES
COC1=CC=C(C=C1)C[N+]#[C-]
InChI
InChI=1S/C9H9NO/c1-10-7-8-3-5-9(11-2)6-4-8/h3-6H,7H2,2H3
InChIKey
WXZJSVUSIHPSQH-UHFFFAOYSA-N
Synonyms
4-Methoxybenzylisocyanide DTXSID00332313 RefChem:293989 DTXCID90283406 1-(isocyanomethyl)-4-methoxybenzene

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
43.3
TPSA
13.59

LogP / Solubility

WLOGP
2.11
MLOGP
1.85
XLogP3
1.6
Consensus LogP
1.85
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
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)
-2.12

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)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (50%): Toxic in contact with skin [Danger Acute toxicity, dermal] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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