Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 10g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 10g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
1074-91-5 / 1-bromo-2,3,4,5-tetrafluorobenzene
1-Bromo-2,3,4,5-tetrafluorobenzene | EINECS 214-048-7 | DTXSID50148042
Basic Information
CAS
1074-91-5
Multi CAS
No
Molecular Formula
C6HBrF4
Molecular Weight
228.970000
Exact Mass
227.919780
SMILES
C1=C(C(=C(C(=C1Br)F)F)F)F
InChI
InChI=1S/C6HBrF4/c7-2-1-3(8)5(10)6(11)4(2)9/h1H
InChIKey
BUYSIDPAOVWMQX-UHFFFAOYSA-N
Synonyms
1-Bromo-2,3,4,5-tetrafluorobenzene
EINECS 214-048-7
DTXSID50148042
RefChem:430165
DTXCID9070533
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
H-bond acceptors
4
Molar refractivity
33.97
TPSA
0.0000
LogP / Solubility
WLOGP
3.01
MLOGP
2.65
XLogP3
3.1
Consensus LogP
2.92
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-1.98
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)
Flammable
Irritant
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501
