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CAS 1000339-51-4 3-FLUORO-2-NITROBENZOIC ACID molecular structure lightbox
CAS RN: 1000339-51-4

3-FLUORO-2-NITROBENZOIC ACID

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251029 250mg / 1g / 5g / 10g / 25g / 100g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-000083
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g, 5g, 10g
  • Available purity: >97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1000339-51-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Hong Kong Inquiry
5g >97% 0 Out of Stock Beijing Inquiry
10g >97% 0 Out of Stock Hong Kong Inquiry

1000339-51-4 / 3-fluoro-2-nitrobenzoic acid

3-Fluoro-2-nitrobenzoic acid | 1000339-51-4 | DTXSID80596451

Standard CAS: 1000339-51-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1000339-51-4
Multi CAS
Yes
Molecular Formula
C7H4FNO4
Molecular Weight
185.110000
Exact Mass
185.012436
SMILES
C1=CC(=C(C(=C1)F)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C7H4FNO4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11)
InChIKey
DTGONJAUUOWYGB-UHFFFAOYSA-N
Synonyms
3-Fluoro-2-nitrobenzoic acid 1000339-51-4 DTXSID80596451 RefChem:279374 DTXCID50547213

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
40.01
TPSA
80.44

LogP / Solubility

WLOGP
1.43
MLOGP
1.26
XLogP3
1.4
Consensus LogP
1.36
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
Class (SILICOS-IT)
Moderately 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)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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