CAS RN: 16799-08-9
3-methylphenethyl bromide
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS16799-08-9
- Purity/Analytical Methods: >99.0%
16799-08-9 / 1-(2-bromoethyl)-3-methylbenzene
Basic Information
CAS
16799-08-9
Multi CAS
No
Molecular Formula
C9H11Br
Molecular Weight
199.090000
Exact Mass
198.004410
SMILES
CC1=CC(=CC=C1)CCBr
InChI
InChI=1S/C9H11Br/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7H,5-6H2,1H3
InChIKey
STQJFINZGUXVEX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
Molar refractivity
48.68
TPSA
0.0000
LogP / Solubility
WLOGP
2.93
MLOGP
2.58
XLogP3
3.3
Consensus LogP
2.94
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-1.85
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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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![CAS 16803-07-9 1,4-DIOXA-8-AZA-SPIRO[4.6]UNDECANE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/16803-07-9.gif)
