CAS RN: 10531-16-5
4-Butylbenzyl Bromide
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250220 | 200mg / 1g / 5g / 25g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: ICTB3005
- Purity/Analytical Methods: >97.0%(GC)
10531-16-5 / 1-(bromomethyl)-4-butylbenzene
4-Butylbenzyl Bromide | DTXSID60478625 | RefChem:291209
Basic Information
CAS
10531-16-5
Multi CAS
No
Molecular Formula
C11H15Br
Molecular Weight
227.140000
Exact Mass
226.035710
SMILES
CCCCC1=CC=C(C=C1)CBr
InChI
InChI=1S/C11H15Br/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,2-4,9H2,1H3
InChIKey
XNQBGVFFKGZXJH-UHFFFAOYSA-N
Synonyms
4-Butylbenzyl Bromide
DTXSID60478625
RefChem:291209
DTXCID60429435
678-224-9
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
4
Molar refractivity
57.69
TPSA
0.0000
LogP / Solubility
WLOGP
3.92
MLOGP
3.46
XLogP3
4.4
Consensus LogP
3.93
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.87
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)
-1.32
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
Signal
Danger
GHS Hazard Statements
H290 (100%): May be corrosive to metals [Warning Corrosive to Metals]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, and P501
