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CAS 1012-84-6 PENTACHLOROBENZOIC ACID molecular structure lightbox
CAS RN: 1012-84-6

PENTACHLOROBENZOIC ACID

  • Product code: SSC-002047
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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
  • Available purity: ≥95%
  • 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 1012-84-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1012-84-6 / 2,3,4,5,6-pentachlorobenzoic acid

Pentachlorobenzoic acid | 2,3,4,5,6-Pentachlorobenzoic acid | 2,3,4,5,6-pentachloro-benzoic acid

Standard CAS: 1012-84-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1012-84-6
Multi CAS
No
Molecular Formula
C7HCl5O2
Molecular Weight
294.300000
Exact Mass
293.838968
SMILES
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C7HCl5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
InChIKey
IONYGGJUUJFXJK-UHFFFAOYSA-N
Synonyms
Pentachlorobenzoic acid 2,3,4,5,6-Pentachlorobenzoic acid 2,3,4,5,6-pentachloro-benzoic acid Perchlorobenzoic acid BENZOIC ACID, PENTACHLORO-

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.45
TPSA
37.3

LogP / Solubility

WLOGP
4.65
MLOGP
4.1
XLogP3
4.6
Consensus LogP
4.45
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly 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)
-1.21

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)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P316, P321, P330, P405, and P501

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