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CAS 2039-87-4 2-Chlorostyrene (stabilized with TBC) molecular structure lightbox
CAS RN: 2039-87-4

2-Chlorostyrene (stabilized with TBC)

  • Product code: SSC-095971
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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, 5g, 10g, 25g
  • 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 2039-87-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Beijing Inquiry
5g >97% 0 Out of Stock Hong Kong Inquiry
10g >97% 0 Out of Stock Shenzhen Inquiry
25g >97% 0 Out of Stock Beijing Inquiry

2039-87-4 / 1-chloro-2-ethenylbenzene

Standard CAS: 2039-87-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2039-87-4
Multi CAS
No
Molecular Formula
C8H7Cl
Molecular Weight
138.590000
Exact Mass
138.023628
SMILES
C=CC1=CC=CC=C1Cl
InChI
InChI=1S/C8H7Cl/c1-2-7-5-3-4-6-8(7)9/h2-6H,1H2
InChIKey
ISRGONDNXBCDBM-UHFFFAOYSA-N

Physical Properties

Melting Point
-81.7 °F (NTP, 1992) -63.1 °C -63.2 °C -81.7 °F -82 °F
Boiling Point
371.7 °F at 760 mmHg (NTP, 1992) 188.7 °C @ 760 mm Hg 188.7 °C 372 °F
Density
1.1 at 68 °F (NTP, 1992) - Denser than water; will sink 1.1 @ 20 °C Relative density (water = 1): 1.1 1.10
Physical Description
O-chlorostyrene is a clear yellow liquid. (NTP, 1992) Colorless liquid; [NIOSH] YELLOW LIQUID. Colorless liquid.
Appearance
Liquid Colorless liquid.
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Rotatable bonds
1
Molar refractivity
41.54
TPSA
0.0000

LogP / Solubility

WLOGP
2.98
MLOGP
2.62
XLogP3
3.4
Consensus LogP
3
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
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)
-1.45

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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