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CAS 104-49-4 1,4-Phenylene Diisocyanate molecular structure lightbox
CAS RN: 104-49-4

1,4-Phenylene Diisocyanate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251108 100g Out of stock Inquiry
  • Product code: SSC-005731
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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: 100g
  • Available purity: ≥97%
  • 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 104-49-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥97% 0 Out of Stock Shanghai Inquiry

104-49-4 / 1,4-diisocyanatobenzene

1,4-Phenylene diisocyanate | 1,4-Diisocyanatobenzene | p-Phenylene diisocyanate

Standard CAS: 104-49-4 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
104-49-4
Multi CAS
Yes
Molecular Formula
C8H4N2O2
Molecular Weight
160.130000
Exact Mass
160.027277
SMILES
C1=CC(=CC=C1N=C=O)N=C=O
InChI
InChI=1S/C8H4N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H
InChIKey
ALQLPWJFHRMHIU-UHFFFAOYSA-N
Synonyms
1,4-Phenylene diisocyanate 1,4-Diisocyanatobenzene p-Phenylene diisocyanate BENZENE, 1,4-DIISOCYANATO- 1,4-Benzenediisocyanate

Physical Properties

Melting Point
201 °F (NTP, 1992)
Boiling Point
500 °F at 760 mmHg (NTP, 1992)
Density
1.17 at 212 °F (NTP, 1992) - Denser than water; will sink
Physical Description
1,4-phenylene diisocyanate appears as white crystals or pale yellow chunky solid. Pungent odor. (NTP, 1992) Other Solid; Pellets or Large Crystals
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material under ambient temperatures, and keep away from oxidizing materials. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
42.01
TPSA
58.86

LogP / Solubility

WLOGP
1.62
MLOGP
1.42
XLogP3
3.5
Consensus LogP
2.18
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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)
-2.55

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)
Corrosive Acute Toxic Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302 (23.9%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (23.9%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (74.8%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (24.5%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P391, P403, P403+P233, P405, and P501

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