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CAS 22807-80-3 1-Bromo-4-(tert-butoxymethyl)benzene molecular structure lightbox
CAS RN: 22807-80-3

1-Bromo-4-(tert-butoxymethyl)benzene

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250627 1g In stock Inquiry
Batchno.20260328 250mg In stock Inquiry
Batchno.20260209 25g In stock Inquiry
Batchno.20250929 5g In stock Inquiry
  • Product code: SSC-111027
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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 22807-80-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

22807-80-3 / 1-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzene

Standard CAS: 22807-80-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22807-80-3
Multi CAS
No
Molecular Formula
C11H15BrO
Molecular Weight
243.140000
Exact Mass
242.030630
SMILES
CC(C)(C)OCC1=CC=C(C=C1)Br
InChI
InChI=1S/C11H15BrO/c1-11(2,3)13-8-9-4-6-10(12)7-5-9/h4-7H,8H2,1-3H3
InChIKey
HIYXDGGLSJYYCO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
58.68
TPSA
9.23

LogP / Solubility

WLOGP
3.76
MLOGP
3.32
XLogP3
3.2
Consensus LogP
3.43
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
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)
-1.53

Drug-likeness / Medicinal Chemistry

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

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