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CAS 1867-38-5 4-CHLOROBENZYLIDENEMALONONITRILE molecular structure lightbox
CAS RN: 1867-38-5

4-CHLOROBENZYLIDENEMALONONITRILE

  • Product code: SSC-086786
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 8
  • 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 1867-38-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 1 In Stock Beijing Inquiry
0.1g >95% 1 In Stock Beijing Inquiry
0.25g -- 1 In Stock Shenzhen Inquiry
0.25g >95% 1 In Stock Hong Kong Inquiry
1g -- 1 In Stock Hong Kong Inquiry
1g >95% 1 In Stock Shenzhen Inquiry
5g -- 1 In Stock Hong Kong Inquiry
5g >95% 1 In Stock Shanghai Inquiry

1867-38-5 / 2-[(4-chlorophenyl)methylidene]propanedinitrile

Standard CAS: 1867-38-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1867-38-5
Multi CAS
No
Molecular Formula
C10H5ClN2
Molecular Weight
188.610000
Exact Mass
188.014126
SMILES
C1=CC(=CC=C1C=C(C#N)C#N)Cl
InChI
InChI=1S/C10H5ClN2/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-5H
InChIKey
FQSXBLOWLYPURG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.66
TPSA
47.58

LogP / Solubility

WLOGP
2.77
MLOGP
2.44
XLogP3
2.8
Consensus LogP
2.67
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-1.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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