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CAS RN: 370867-85-9
(E)-3-(3-bromo-4-fluorophenyl)acrylic acid
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.20250302 | 5g / 25g / 100g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS370867-85-9
- Purity/Analytical Methods: >99.0%
370867-85-9 / (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoic acid
Basic Information
CAS
370867-85-9
Multi CAS
No
Molecular Formula
C9H6BrFO2
Molecular Weight
245.040000
Exact Mass
243.953520
SMILES
C1=CC(=C(C=C1/C=C/C(=O)O)Br)F
InChI
InChI=1S/C9H6BrFO2/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChIKey
ZNIGVADAKXOMQH-DUXPYHPUSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.77
TPSA
37.3
LogP / Solubility
WLOGP
2.69
MLOGP
2.37
XLogP3
2.7
Consensus LogP
2.59
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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)
-2.31
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)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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