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CAS 1290117-21-3 3-Bromo-4-fluoro-5-nitrobenzoic acid molecular structure lightbox
CAS RN: 1290117-21-3

3-Bromo-4-fluoro-5-nitrobenzoic acid

  • Product code: SSC-036203
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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, 25g
  • Available purity: ≥97%
  • Inventory rows with stock: 4
  • 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 1290117-21-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥97% 1 In Stock Shenzhen Inquiry
1g ≥97% 1 In Stock Shenzhen Inquiry
5g ≥97% 1 In Stock Hong Kong Inquiry
10g ≥97% 1 In Stock Shenzhen Inquiry
25g ≥97% 0 Out of Stock Shenzhen Inquiry

1290117-21-3 / 3-bromo-4-fluoro-5-nitrobenzoic acid

Standard CAS: 1290117-21-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1290117-21-3
Multi CAS
No
Molecular Formula
C7H3BrFNO4
Molecular Weight
264.000000
Exact Mass
262.922950
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])F)Br)C(=O)O
InChI
InChI=1S/C7H3BrFNO4/c8-4-1-3(7(11)12)2-5(6(4)9)10(13)14/h1-2H,(H,11,12)
InChIKey
DEPOWDIDJDBOFC-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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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