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CAS 115571-66-9 3,4-Dichloro-2-nitro-6-(trifluoromethyl)toluene molecular structure lightbox
CAS RN: 115571-66-9

3,4-Dichloro-2-nitro-6-(trifluoromethyl)toluene

  • Product code: SSC-015329
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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 115571-66-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Hong Kong Inquiry

115571-66-9 / 1,2-dichloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene

3,4-dichloro-2-nitro-6-(trifluoromethyl)toluene | DTXSID90397330 | RefChem:1065717

Standard CAS: 115571-66-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
115571-66-9
Multi CAS
No
Molecular Formula
C8H4Cl2F3NO2
Molecular Weight
274.020000
Exact Mass
272.957118
SMILES
CC1=C(C(=C(C=C1C(F)(F)F)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H4Cl2F3NO2/c1-3-4(8(11,12)13)2-5(9)6(10)7(3)14(15)16/h2H,1H3
InChIKey
IBRWCYHTODRXJR-UHFFFAOYSA-N
Synonyms
3,4-dichloro-2-nitro-6-(trifluoromethyl)toluene DTXSID90397330 RefChem:1065717 DTXCID30348189 1,2-dichloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
52.86
TPSA
43.14

LogP / Solubility

WLOGP
4.23
MLOGP
3.73
XLogP3
4.3
Consensus LogP
4.09
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
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)
-1.39

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

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