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CAS 784-77-0 3-Nitro-4-(trifluoromethoxyl)benzoic acid molecular structure lightbox
CAS RN: 784-77-0

3-Nitro-4-(trifluoromethoxyl)benzoic acid

  • Product code: SSC-187814
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 10g, 25g
  • Available purity: >97%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 784-77-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Beijing Inquiry
5g >97% 0 Out of Stock Hong Kong Inquiry
10g >97% 0 Out of Stock Beijing Inquiry
25g >97% 0 Out of Stock Shenzhen Inquiry

784-77-0 / 3-nitro-4-(trifluoromethoxy)benzoic acid

Standard CAS: 784-77-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
784-77-0
Multi CAS
No
Molecular Formula
C8F3H4NO5
Molecular Weight
251.120000
Exact Mass
251.004157
InChI
InChI=1S/C8H4F3NO5/c9-8(10,11)17-6-2-1-4(7(13)14)3-5(6)12(15)16/h1-3H,(H,13,14)
InChIKey
GDBCQTKUSLDFRP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
46.74
TPSA
89.67

LogP / Solubility

WLOGP
2.19
MLOGP
1.93
XLogP3
3
Consensus LogP
2.37
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
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)
-2.7

Drug-likeness / Medicinal Chemistry

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

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