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CAS 1214339-48-6 4-BROMO-2-(TRIFLUOROMETHYL)PHENYLACETIC ACID molecular structure lightbox
CAS RN: 1214339-48-6

4-BROMO-2-(TRIFLUOROMETHYL)PHENYLACETIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260413 25mg / 50mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1214339-48-6
  • Purity/Analytical Methods: >99.0%
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1214339-48-6 / 2-[4-bromo-2-(trifluoromethyl)phenyl]acetic acid

Standard CAS: 1214339-48-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1214339-48-6
Multi CAS
No
Molecular Formula
C9H6BrF3O2
Molecular Weight
283.040000
Exact Mass
281.950330
SMILES
C1=CC(=C(C=C1Br)C(F)(F)F)CC(=O)O
InChI
InChI=1S/C9H6BrF3O2/c10-6-2-1-5(3-8(14)15)7(4-6)9(11,12)13/h1-2,4H,3H2,(H,14,15)
InChIKey
SSJXXBLDSUVCST-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.48
TPSA
37.3

LogP / Solubility

WLOGP
3.1
MLOGP
2.73
XLogP3
3
Consensus LogP
2.94
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
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)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): 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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