[email protected]
CAS 40398-03-6 2-CHLORO-5-METHYLPHENYL ISOCYANATE 98 molecular structure lightbox
CAS RN: 40398-03-6

2-CHLORO-5-METHYLPHENYL ISOCYANATE 98

Product Availability

Choose a grade to view its available package options.

3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260109 1g In stock Shanghai Inquiry
Batchno.20250716 25g In stock Shenzhen Inquiry
Batchno.20260311 5g In stock Shanghai Inquiry
  • Product code: SSC-148557
GET A QUOTE
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: 25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 40398-03-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shanghai Inquiry

40398-03-6 / 1-chloro-2-isocyanato-4-methylbenzene

Standard CAS: 40398-03-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
40398-03-6
Multi CAS
No
Molecular Formula
C8H6CLNO
Molecular Weight
167.590000
Exact Mass
167.013792
InChI
InChI=1S/C8H6ClNO/c1-6-2-3-7(9)8(4-6)10-5-11/h2-4H,1H3
InChIKey
VLYGFJNRCFKJOB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
43.97
TPSA
29.43

LogP / Solubility

WLOGP
2.62
MLOGP
2.3
XLogP3
3.7
Consensus LogP
2.87
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly 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)
-1.89

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

Customers Also Viewed

Get In Touch

Contact Us