CAS RN: 156868-84-7
1-(3-BroMopropyl)-3-fluorobenzene
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251201 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS156868-84-7
- Purity/Analytical Methods: >99.0%
156868-84-7 / 1-(3-bromopropyl)-3-fluorobenzene
Basic Information
CAS
156868-84-7
Multi CAS
No
Molecular Formula
C9H10BrF
Molecular Weight
217.080000
Exact Mass
215.994990
SMILES
C1=CC(=CC(=C1)F)CCCBr
InChI
InChI=1S/C9H10BrF/c10-6-2-4-8-3-1-5-9(11)7-8/h1,3,5,7H,2,4,6H2
InChIKey
CDHMFRCDGRGHMA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
48.52
TPSA
0.0000
LogP / Solubility
WLOGP
3.15
MLOGP
2.78
XLogP3
3.4
Consensus LogP
3.11
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly 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)
-1.81
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (100%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501
Customers Also Viewed
-
(R,S)-1-(3,4-(METHYLENEDIOXY)-6-NITROPHENYL)ETHYL CHLOROFORMATE
- CAS RN: 156876-26-5
- Product Code: SSC-066163
-
-
N,N”-BIS[3-(ETHYLAMINO)PROPYL]PROPANE-1,3-DIAMINE TETRAHYDROCHLORIDE
- CAS RN: 156886-85-0
- Product Code: starshine_CAS156886-85-0
- Purity/Analytical method: >99.0%
-
-
-
![CAS 156886-85-0 N,N”-BIS[3-(ETHYLAMINO)PROPYL]PROPANE-1,3-DIAMINE TETRAHYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/156886-85-0.gif)
