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CAS 116965-16-3 3-NITRO-4-(TRIFLUOROMETHYL)BENZOIC ACID molecular structure lightbox
CAS RN: 116965-16-3

3-NITRO-4-(TRIFLUOROMETHYL)BENZOIC ACID

  • Product code: SSC-016780
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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: ≥95%
  • Inventory rows with stock: 3
  • 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 116965-16-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 4 In Stock Hong Kong Inquiry
5g ≥95% 2 In Stock Shenzhen Inquiry
10g ≥95% 1 In Stock Beijing Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

116965-16-3 / 3-nitro-4-(trifluoromethyl)benzoic acid

3-nitro-4-(trifluoromethyl)benzoic Acid | DTXSID70381232 | RefChem:281300

Standard CAS: 116965-16-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116965-16-3
Multi CAS
Yes
Molecular Formula
C8H4F3NO4
Molecular Weight
235.120000
Exact Mass
235.009242
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C8H4F3NO4/c9-8(10,11)5-2-1-4(7(13)14)3-6(5)12(15)16/h1-3H,(H,13,14)
InChIKey
NIWGMOJIGTUDFT-UHFFFAOYSA-N
Synonyms
3-nitro-4-(trifluoromethyl)benzoic Acid DTXSID70381232 RefChem:281300 DTXCID00332257 630-239-1

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.06
TPSA
80.44

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.2
Consensus LogP
2.18
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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)
-2.51

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 (100%): 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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