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CAS 1139-52-2 4-Bromo-2,6-di-tert-butylphenol molecular structure lightbox
CAS RN: 1139-52-2

4-Bromo-2,6-di-tert-butylphenol

  • Product code: SSC-013876
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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: 25g, 100g
  • Available purity: ≥98%
  • 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 1139-52-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥98% 0 Out of Stock Shenzhen Inquiry
100g ≥98% 0 Out of Stock Shanghai Inquiry

1139-52-2 / 4-bromo-2,6-ditert-butylphenol

4-Bromo-2,6-di-tert-butylphenol | Phenol, 4-bromo-2,6-bis(1,1-dimethylethyl)- | 4-BROMO-2,6-DI-T-BUTYLPHENOL

Standard CAS: 1139-52-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1139-52-2
Multi CAS
Yes
Molecular Formula
C14H21BrO
Molecular Weight
285.220000
Exact Mass
284.077580
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)Br
InChI
InChI=1S/C14H21BrO/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3
InChIKey
SSQQUEKFNSJLKX-UHFFFAOYSA-N
Synonyms
4-Bromo-2,6-di-tert-butylphenol Phenol, 4-bromo-2,6-bis(1,1-dimethylethyl)- 4-BROMO-2,6-DI-T-BUTYLPHENOL Phenol, 4-bromo-2,6-di-tert-butyl- EINECS 214-521-8

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
73.21
TPSA
20.23

LogP / Solubility

WLOGP
4.75
MLOGP
4.19
XLogP3
5.6
Consensus LogP
4.85
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
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)
-1.09

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)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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