CAS RN: 104-12-1
4-Chlorophenyl Isocyanate
Product Availability
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5 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250606 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-005715
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 25g, 100g, 500g
- Available purity: ≥98%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
104-12-1 / 1-chloro-4-isocyanatobenzene
4-Chlorophenyl isocyanate | 1-Chloro-4-isocyanatobenzene | p-Chlorophenyl isocyanate
Basic Information
CAS
104-12-1
Multi CAS
Yes
Molecular Formula
C7H4ClNO
Molecular Weight
153.560000
Exact Mass
152.998141
SMILES
C1=CC(=CC=C1N=C=O)Cl
InChI
InChI=1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey
ADAKRBAJFHTIEW-UHFFFAOYSA-N
Synonyms
4-Chlorophenyl isocyanate
1-Chloro-4-isocyanatobenzene
p-Chlorophenyl isocyanate
Benzene, 1-chloro-4-isocyanato-
4-Chloroisocyanatobenzene
Physical Properties
Melting Point
31.3 °C
Boiling Point
204 °C
BP: 116 °C at 45 mm Hg
Density
Density: 1.25 g/cu cm at 40 °C
Physical Description
P-chlorophenyl isocyanate appears as colorless to yellow liquid or crystals. Used as an intermediate in pesticide and pharmaceutical manufacture.
Colorless to yellow liquid or white solid; [Hawley] White crystalline solid; mp = 29-31 deg C
Appearance
Colorless to slightly yellow liquid or crystals
White solid or crystals
State
Solid
Storage Conditions
Isocyanates are transported in railroad tank cars, tank trucks, tanks in ships, containers, and drums. They are stored in steel tanks and processed in steel equipment. For long-term storage stainless steel is recommended. To avoid contamination by atmospheric moisture, a dry air or inert gas blanket is essential. /Isocyanates/
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
39.23
TPSA
29.43
LogP / Solubility
WLOGP
2.31
MLOGP
2.02
XLogP3
3.3
Consensus LogP
2.54
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-2.02
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
Health Hazard
Environmental Hazard
Irritant
Signal
Danger
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral]
H315: Causes skin irritation [Warning Skin corrosion/irritation]
H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]
H330: Fatal if inhaled [Danger Acute toxicity, inhalation]
H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P270, P271, P273, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P342+P316, P362+P364, P391, P403, P403+P233, P405, and P501
P233, P260, P261, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P342+P316, P362+P364, P391, P403, P403+P233, P405, and P501
