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CAS 103440-95-5 4-ETHYL-3-NITROBENZOIC ACID molecular structure lightbox
CAS RN: 103440-95-5

4-ETHYL-3-NITROBENZOIC ACID

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250918 100g In stock Inquiry
Batchno.20260207 10g In stock Inquiry
Batchno.20260326 1g In stock Inquiry
Batchno.20250606 25g In stock Inquiry
Batchno.20251213 5g In stock Inquiry
  • Product code: SSC-004987
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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: 25g
  • 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 103440-95-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Beijing Inquiry

103440-95-5 / 4-ethyl-3-nitrobenzoic acid

4-ethyl-3-nitrobenzoic acid | DTXSID60429096 | RefChem:292586

Standard CAS: 103440-95-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
103440-95-5
Multi CAS
No
Molecular Formula
C9H9NO4
Molecular Weight
195.170000
Exact Mass
195.053158
SMILES
CCC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO4/c1-2-6-3-4-7(9(11)12)5-8(6)10(13)14/h3-5H,2H2,1H3,(H,11,12)
InChIKey
DUTYVLOGZGRKMA-UHFFFAOYSA-N
Synonyms
4-ethyl-3-nitrobenzoic acid DTXSID60429096 RefChem:292586 DTXCID50379930 859-985-8

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.43
TPSA
80.44

LogP / Solubility

WLOGP
1.86
MLOGP
1.63
XLogP3
2.1
Consensus LogP
1.86
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-2.59

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 (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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