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CAS 1369828-32-9 2-Bromo-4-chloro-1-(1-methylethyl)benzene molecular structure lightbox
CAS RN: 1369828-32-9

2-Bromo-4-chloro-1-(1-methylethyl)benzene

  • Product code: SSC-046416
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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: 0.25g
  • 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 1369828-32-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1369828-32-9 / 2-bromo-4-chloro-1-propan-2-ylbenzene

Standard CAS: 1369828-32-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1369828-32-9
Multi CAS
No
Molecular Formula
C9H10BrCl
Molecular Weight
233.530000
Exact Mass
231.965440
SMILES
CC(C)C1=C(C=C(C=C1)Cl)Br
InChI
InChI=1S/C9H10BrCl/c1-6(2)8-4-3-7(11)5-9(8)10/h3-6H,1-2H3
InChIKey
BCARRKVCHXVTJE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
Molar refractivity
53.24
TPSA
0.0000

LogP / Solubility

WLOGP
4.23
MLOGP
3.72
XLogP3
4.4
Consensus LogP
4.12
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.14

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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