![CAS 1198-51-2 3-(Bromomethyl)-5-chlorobenzo[b]thiophene molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b3147-jpgcontextbwfzdgvyfhjvb3r8mziwmzz8aw1hz2uvanblz3xoymqvadewlzg5mjg5mtc1odu5ntavqjmxndcuanbnfddkzgfjotmxymq2otbjzgfjywe4otuwndi1ytdimtjkzmfjnzywztuyzjk4zgi4zgi0zjnhm2uzntg4zty4zju.jpeg)
CAS RN: 1198-51-2
3-(Bromomethyl)-5-chlorobenzo[b]thiophene
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: ICTB3147
- Purity/Analytical Methods: >98.0%(GC)
1198-51-2 / 3-(bromomethyl)-5-chloro-1-benzothiophene
3-(Bromomethyl)-5-chloro-1-benzothiophene | RefChem:494443 | 638-916-3
Basic Information
CAS
1198-51-2
Multi CAS
Yes
Molecular Formula
C9H6BrClS
Molecular Weight
261.570000
Exact Mass
259.906210
SMILES
C1=CC2=C(C=C1Cl)C(=CS2)CBr
InChI
InChI=1S/C9H6BrClS/c10-4-6-5-12-9-2-1-7(11)3-8(6)9/h1-3,5H,4H2
InChIKey
FKQSFVITUNJLCY-UHFFFAOYSA-N
Synonyms
3-(Bromomethyl)-5-chloro-1-benzothiophene
RefChem:494443
638-916-3
3-(Bromomethyl)-5-chlorobenzo[b]thiophene
Benzo[b]thiophene, 3-(bromomethyl)-5-chloro-
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
59.47
TPSA
28.2000
LogP / Solubility
WLOGP
4.45
MLOGP
3.92
XLogP3
4.1
Consensus LogP
4.16
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H290 (20%): May be corrosive to metals [Warning Corrosive to Metals]
H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H314 (80%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P234, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P390, P403+P233, P405, P406, and P501
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