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CAS 15013-71-5 2-CHLORO-3-METHYLBENZONITRILE molecular structure lightbox
CAS RN: 15013-71-5

2-CHLORO-3-METHYLBENZONITRILE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250514 1g / 5g / 25g / 100g Out of stock 8-10 business days Inquiry
  • Product code: SSC-060094
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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: 5g
  • Available purity: ＞97%
  • 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 15013-71-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

15013-71-5 / 2-chloro-3-methylbenzonitrile

Standard CAS: 15013-71-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15013-71-5
Multi CAS
No
Molecular Formula
C8H6ClN
Molecular Weight
151.590000
Exact Mass
151.018877
SMILES
CC1=C(C(=CC=C1)C#N)Cl
InChI
InChI=1S/C8H6ClN/c1-6-3-2-4-7(5-10)8(6)9/h2-4H,1H3
InChIKey
RBHUDDGPJRWBTF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
1
Molar refractivity
40.9
TPSA
23.79

LogP / Solubility

WLOGP
2.52
MLOGP
2.21
XLogP3
2.6
Consensus LogP
2.44
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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)
-1.86

Drug-likeness / Medicinal Chemistry

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

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