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CAS 30818-28-1 Benzonitrile, 4-chloro-2-hydroxy- molecular structure lightbox
CAS RN: 30818-28-1

Benzonitrile, 4-chloro-2-hydroxy-

  • Product code: SSC-135881
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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: 1g
  • Available purity: ≥95%
  • 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 30818-28-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

30818-28-1 / 1-chloro-4-isocyanatobenzene

Standard CAS: 30818-28-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
30818-28-1
Multi CAS
Yes
Molecular Formula
C7H4CLNO
Molecular Weight
153.560000
Exact Mass
152.998141
InChI
InChI=1S/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey
ADAKRBAJFHTIEW-UHFFFAOYSA-N

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
Liquid

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

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