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CAS 106-53-6 4-Bromobenzenethiol molecular structure lightbox
CAS RN: 106-53-6

4-Bromobenzenethiol

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250811 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Chongqing, Shandong, Guangdong Inquiry
  • Product code: ICTB1385
  • Purity/Analytical Methods: >97.0%(GC)(T)
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106-53-6 / 4-bromobenzenethiol

4-Bromothiophenol | 4-Bromobenzenethiol | p-Bromobenzenethiol

Standard CAS: 106-53-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
106-53-6
Multi CAS
Yes
Molecular Formula
C6H5BrS
Molecular Weight
189.070000
Exact Mass
187.929530
SMILES
C1=CC(=CC=C1S)Br
InChI
InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChIKey
FTBCOQFMQSTCQQ-UHFFFAOYSA-N
Synonyms
4-Bromothiophenol 4-Bromobenzenethiol p-Bromobenzenethiol p-Bromothiophenol Benzenethiol, 4-bromo-

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
41.39
TPSA
1.0000

LogP / Solubility

WLOGP
2.74
MLOGP
2.41
XLogP3
3.2
Consensus LogP
2.78
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
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)
-1.93

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)
Corrosive Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (16%): Toxic if swallowed [Danger Acute toxicity, oral] H314 (12%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H315 (88%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (88%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (90%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501

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