CAS 104-12-1 4-Chlorophenyl Isocyanate molecular structure

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CAS RN: 104-12-1

4-Chlorophenyl Isocyanate

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5 package records3 with current stock2 grade groups

Grade In stock only

Batch No.	Package	Availability	Warehouse	Lead Time	Inquiry
Batchno.20250516	100g	In stock	Shandong		Inquiry
Batchno.20251212	2.5kg	Out of stock		5-7 business days	Inquiry
Batchno.20250224	25g	In stock	Shanghai, Shandong, Hebei		Inquiry
Batchno.20250223	500g	In stock	Shanghai		Inquiry

Batch No.	Package	Availability	Warehouse	Lead Time	Inquiry
Batchno.20250606	5g	Out of stock		8-10 business days	Inquiry

Product code: SSC-005715

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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

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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 104-12-1
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
25g	≥98%	1 In Stock	Shenzhen	Inquiry
100g	≥98%	1 In Stock	Hong Kong	Inquiry
500g	≥98%	0 Out of Stock	Beijing	Inquiry

104-12-1 / 1-chloro-4-isocyanatobenzene

4-Chlorophenyl isocyanate | 1-Chloro-4-isocyanatobenzene | p-Chlorophenyl isocyanate

Standard CAS: 104-12-1 Multi CAS: Yes

Basic Information Physical Properties Computed Properties Safety & Transport

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

Aromatic heavy atom count

Rotatable bonds

H-bond acceptors

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

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.02

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

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

Applications of CAS 104-12-1

This compound is commonly used in general chemistry research and laboratory applications. Starshine Chemical supplies CAS 104-12-1 for R&D and pilot-scale use, with flexible pack sizes and purity grades available.

Storage & Handling

Storage: Store under inert gas. Avoid: Moisture Sensitive,Heat Sensitive. For detailed hazard, storage and transport information, request the SDS (Safety Data Sheet) with your inquiry.

Quotation & Packaging

Prices are confirmed by inquiry. Request a quote for current pricing, minimum order quantity (MOQ) and lead time. The pack sizes listed on this page are reference options; custom pack sizes and bulk quantities are available on request.

Quality & Compliance

Specifications and purity shown on this page are based on batch records. A Certificate of Analysis (COA) is available on request. For research and further manufacturing use only — not for direct human or therapeutic use.