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CAS 1526564-53-3 3-broMo-2-fluoro-5-nitrobenzoic acid molecular structure lightbox
CAS RN: 1526564-53-3

3-broMo-2-fluoro-5-nitrobenzoic acid

  • Product code: SSC-062402
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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: 1g, 0.1g, 0.25g, 5g, 10g
  • Available purity: >95%
  • Inventory rows with stock: 5
  • 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 1526564-53-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 3 In Stock Shenzhen Inquiry
0.1g >95% 2 In Stock Hong Kong Inquiry
0.25g >95% 2 In Stock Shanghai Inquiry
5g >95% 1 In Stock Shanghai Inquiry
10g >95% 1 In Stock Hong Kong Inquiry

1526564-53-3 / 3-bromo-2-fluoro-5-nitrobenzoic acid

Standard CAS: 1526564-53-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1526564-53-3
Multi CAS
No
Molecular Formula
C7H3BrFNO4
Molecular Weight
264.000000
Exact Mass
262.922950
SMILES
C1=C(C=C(C(=C1C(=O)O)F)Br)[N+](=O)[O-]
InChI
InChI=1S/C7H3BrFNO4/c8-5-2-3(10(13)14)1-4(6(5)9)7(11)12/h1-2H,(H,11,12)
InChIKey
NJJWVKUETMQWGE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.71
TPSA
80.44

LogP / Solubility

WLOGP
2.19
MLOGP
1.94
XLogP3
2.1
Consensus LogP
2.08
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
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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