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CAS 118-97-8 4-Chloro-3,5-dinitrobenzoic Acid molecular structure lightbox
CAS RN: 118-97-8

4-Chloro-3,5-dinitrobenzoic Acid

  • Product code: SSC-017873
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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: 100g
  • 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 118-97-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥97% 0 Out of Stock Hong Kong Inquiry

118-97-8 / 4-chloro-3,5-dinitrobenzoic acid

4-CHLORO-3,5-DINITROBENZOIC ACID | Benzoic acid, 4-chloro-3,5-dinitro- | 4-Chloro-3,5-dinitrobenzoate

Standard CAS: 118-97-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
118-97-8
Multi CAS
Yes
Molecular Formula
C7H3ClN2O6
Molecular Weight
246.560000
Exact Mass
245.967964
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C7H3ClN2O6/c8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16/h1-2H,(H,11,12)
InChIKey
PCTFIHOVQYYAMH-UHFFFAOYSA-N
Synonyms
4-CHLORO-3,5-DINITROBENZOIC ACID Benzoic acid, 4-chloro-3,5-dinitro- 4-Chloro-3,5-dinitrobenzoate NSC-76583 DTXSID2059481

Physical Properties

Physical Description
Yellow crystalline powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
51.72
TPSA
123.58

LogP / Solubility

WLOGP
1.85
MLOGP
1.64
XLogP3
2.5
Consensus LogP
2
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
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)
-2.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
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 (16.7%): 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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