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CAS 71942-14-8 3-Bromo-4,5-dimethylphenol molecular structure lightbox
CAS RN: 71942-14-8

3-Bromo-4,5-dimethylphenol

  • Product code: SSC-181478
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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: ＞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 71942-14-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

71942-14-8 / 3-bromo-4,5-dimethylphenol

Standard CAS: 71942-14-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
71942-14-8
Multi CAS
No
Molecular Formula
C8H9BRO
Molecular Weight
201.060000
Exact Mass
199.983680
InChI
InChI=1S/C8H9BrO/c1-5-3-7(10)4-8(9)6(5)2/h3-4,10H,1-2H3
InChIKey
GJVYZGLNIKGKTE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.28
TPSA
20.23

LogP / Solubility

WLOGP
2.77
MLOGP
2.44
XLogP3
3
Consensus LogP
2.74
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
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)
-1.98

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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