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CAS 140-53-4 4-Chlorobenzyl Cyanide molecular structure lightbox
CAS RN: 140-53-4

4-Chlorobenzyl Cyanide

  • Product code: SSC-050466
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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: 3
  • 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 140-53-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥98% 5 In Stock Beijing Inquiry
100g ≥98% 5 In Stock Shanghai Inquiry
500g ≥98% 5 In Stock Shenzhen Inquiry

140-53-4 / 2-(4-chlorophenyl)acetonitrile

Standard CAS: 140-53-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
140-53-4
Multi CAS
No
Molecular Formula
C8H6ClN
Molecular Weight
151.590000
Exact Mass
151.018877
SMILES
C1=CC(=CC=C1CC#N)Cl
InChI
InChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
InChIKey
IVYMIRMKXZAHRV-UHFFFAOYSA-N

Physical Properties

Physical Description
White to light yellow solid with a pungent odor; mp = 28-31 deg C
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
40.77
TPSA
23.79

LogP / Solubility

WLOGP
2.41
MLOGP
2.11
XLogP3
2.5
Consensus LogP
2.34
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-1.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H300 (20%): Fatal if swallowed [Danger Acute toxicity, oral] H301 (80%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (90%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (96%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (96%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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