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CAS 622-58-2 p-Tolyl Isocyanate molecular structure lightbox
CAS RN: 622-58-2

p-Tolyl Isocyanate

Product Availability

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5 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260410 100g In stock Shanghai, Shandong, Guangdong, Hebei Inquiry
Batchno.20250820 25g In stock Shanghai, Shandong, Guangdong, Chongqing Inquiry
Batchno.20250104 500g In stock Shandong, Guangdong Inquiry
Batchno.20260504 5g In stock Shanghai, Shandong, Guangdong Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250516 1g Out of stock 8-10 business days Inquiry
  • Product code: ICTT0321
  • Purity/Analytical Methods: >98.0%(GC)
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622-58-2 / 1-isocyanato-4-methylbenzene

Standard CAS: 622-58-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
622-58-2
Multi CAS
Yes
Molecular Formula
C8H7NO
Molecular Weight
133.150000
Exact Mass
133.052764
InChI
InChI=1S/C8H7NO/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
InChIKey
MGYGFNQQGAQEON-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
38.96
TPSA
29.43

LogP / Solubility

WLOGP
1.96
MLOGP
1.72
XLogP3
3.3
Consensus LogP
2.33
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
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)
-2.14

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

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