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CAS 1587-07-1 1-ALLYL-2-CHLOROBENZENE molecular structure lightbox
CAS RN: 1587-07-1

1-ALLYL-2-CHLOROBENZENE

  • Product code: SSC-066946
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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 1587-07-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1587-07-1 / 1-chloro-2-prop-2-enylbenzene

Standard CAS: 1587-07-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1587-07-1
Multi CAS
No
Molecular Formula
C9H9Cl
Molecular Weight
152.620000
Exact Mass
152.039278
SMILES
C=CCC1=CC=CC=C1Cl
InChI
InChI=1S/C9H9Cl/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7H,1,5H2
InChIKey
MMNZJCWUBKBTNG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
Molar refractivity
45.35
TPSA
0.0000

LogP / Solubility

WLOGP
3.07
MLOGP
2.69
XLogP3
3.6
Consensus LogP
3.12
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
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)
-1.47

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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