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CAS 74331-71-8 4-CHLORO-1-ETHYNYL-2-METHYL-BENZENE molecular structure lightbox
CAS RN: 74331-71-8

4-CHLORO-1-ETHYNYL-2-METHYL-BENZENE

  • Product code: SSC-183776
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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 74331-71-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

74331-71-8 / 4-chloro-1-ethynyl-2-methylbenzene

Standard CAS: 74331-71-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
74331-71-8
Multi CAS
No
Molecular Formula
C9H7CL
Molecular Weight
150.600000
Exact Mass
150.023628
InChI
InChI=1S/C9H7Cl/c1-3-8-4-5-9(10)6-7(8)2/h1,4-6H,2H3
InChIKey
BVHBBLNZXUAWLN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
Molar refractivity
44.12
TPSA
0.0000

LogP / Solubility

WLOGP
2.63
MLOGP
2.31
XLogP3
3.7
Consensus LogP
2.88
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-1.77

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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