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CAS 120985-64-0 4-METHYL-2-(TRIFLUOROMETHYL)BENZOIC ACID molecular structure lightbox
CAS RN: 120985-64-0

4-METHYL-2-(TRIFLUOROMETHYL)BENZOIC ACID

  • Product code: SSC-022319
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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: 0.25g, 1g
  • 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 120985-64-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 1 In Stock Shenzhen Inquiry
1g >97% 0 Out of Stock Beijing Inquiry

120985-64-0 / 4-methyl-2-(trifluoromethyl)benzoic acid

4-methyl-2-(trifluoromethyl)benzoic Acid | DTXSID70379598 | RefChem:294200

Standard CAS: 120985-64-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
120985-64-0
Multi CAS
No
Molecular Formula
C9H7F3O2
Molecular Weight
204.150000
Exact Mass
204.039814
SMILES
CC1=CC(=C(C=C1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C9H7F3O2/c1-5-2-3-6(8(13)14)7(4-5)9(10,11)12/h2-4H,1H3,(H,13,14)
InChIKey
PHJOGJTZXVBKJO-UHFFFAOYSA-N
Synonyms
4-methyl-2-(trifluoromethyl)benzoic Acid DTXSID70379598 RefChem:294200 DTXCID70330624 630-208-2

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.14
TPSA
37.3

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
2.7
Consensus LogP
2.6
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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