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CAS 177420-64-3 2-Bromo-6-(trifluoromethyl)benzoic acid 97% molecular structure lightbox
CAS RN: 177420-64-3

2-Bromo-6-(trifluoromethyl)benzoic acid 97%

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251228 1g In stock Inquiry
Batchno.20250725 250mg In stock Inquiry
Batchno.20260224 5g In stock Inquiry
  • Product code: SSC-077565
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 1g, 5g, 10g
  • Available purity: >98%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 177420-64-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >98% 2 In Stock Shanghai Inquiry
1g >98% 1 In Stock Shenzhen Inquiry
5g >98% 0 Out of Stock Shanghai Inquiry
10g >98% 0 Out of Stock Beijing Inquiry

177420-64-3 / 2-bromo-6-(trifluoromethyl)benzoic acid

Standard CAS: 177420-64-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
177420-64-3
Multi CAS
No
Molecular Formula
C8H4BrF3O2
Molecular Weight
269.010000
Exact Mass
267.934680
SMILES
C1=CC(=C(C(=C1)Br)C(=O)O)C(F)(F)F
InChI
InChI=1S/C8H4BrF3O2/c9-5-3-1-2-4(8(10,11)12)6(5)7(13)14/h1-3H,(H,13,14)
InChIKey
AZERNJLIPMDNFQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.1
TPSA
37.3

LogP / Solubility

WLOGP
3.17
MLOGP
2.79
XLogP3
3
Consensus LogP
2.99
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
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)
-2.11

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 (50%): 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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