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CAS 1984-21-0 Benzene, 1-isocyano-2,4-dimethoxy- (9CI) molecular structure lightbox
CAS RN: 1984-21-0

Benzene, 1-isocyano-2,4-dimethoxy- (9CI)

  • Product code: SSC-093473
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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 1984-21-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1984-21-0 / 1-isocyano-2,4-dimethoxybenzene

Standard CAS: 1984-21-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1984-21-0
Multi CAS
No
Molecular Formula
C9H9NO2
Molecular Weight
163.170000
Exact Mass
163.063329
SMILES
COC1=CC(=C(C=C1)[N+]#[C-])OC
InChI
InChI=1S/C9H9NO2/c1-10-8-5-4-7(11-2)6-9(8)12-3/h4-6H,2-3H3
InChIKey
UWUHRFMQCCSKEO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
45.81
TPSA
22.82

LogP / Solubility

WLOGP
2.25
MLOGP
1.98
XLogP3
2.4
Consensus LogP
2.21
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-2.11

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 (100%): 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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