p-Toluic acid, 2,3,5,6-tetrafluoro-

HCID 69548

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 652-32-4
Standard SMILES: Cc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIKey: COOULIOYEXBFDT-UHFFFAOYSA-N
Molecular formula: C8H4F4O2
Average molar mass: 208.11 g/mol
Monoisotopic mass: 208.01474225

Names & identifiers

Preferred name: p-Toluic acid, 2,3,5,6-tetrafluoro-
IUPAC: 2,3,5,6-tetrafluoro-4-methylbenzoic acid
English name: 2,3,5,6-Tetrafluoro-4-methylbenzoic acid
Molecular formula: C8H4F4O2
Molecular weight: 208.11

Names & synonyms

652-32-4p-Toluic acid, 2,3,5,6-tetrafluoro-DTXSID70215508RefChem:1094235DTXCID301379992,3,5,6-Tetrafluoro-4-methylbenzoic acid2,3,5,6-Tetrafluoro-p-toluic acid4-methyl-2,3,5,6-tetrafluorobenzoic acidMFCD000123024-Methyltetrafluorobenzoic acid2,3,5,6-TETRAFLUORO-4-METHYLBENZOICACIDNSC168718

Show more names

2,3,5,6-Tetrafluoro-p-toluic acid 98%2,3,5,6-Tetrafluoro-p-toluic acid,98%sodium 4-(1-ethoxy-3-phenoxypropan-2-yl)oxy-4-oxobutanoate4-Carboxy-2,3,5,6-tetrafluorotoluene, 2,3,5,6-Tetrafluoro-p-toluic acid

Benzoic acid, 2,3,5,6-tetrafluoro-4-methyl-CBDivE_016311SCHEMBL503607Tefluthrin metabolite III (acid)SBB0510822,3,5,6-tetrafluoro-4-toluic acidAKOS005173390NSC 168718

Database identifiers

CAS: 652-32-4
PubChem CID: 69548
DTXSID: DTXSID70215508
EC Number: 623-470-4
Nikkaji: J265.915H

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 219

Experimental & physicochemical properties

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

LogP3.15

Physicochemical properties

Melting point: 173 · 173-175 °C(lit.)
Boiling point: 255.8 · 255.8±35.0 °C(Predicted)
Density: 1.4412 · 1.4412 (estimate)
storage temp.: Store at room temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 1.83 · 1.83±0.10(Predicted)
color: White to Gray to Brown
InChI: 1S/C8H4F4O2/c1-2-4(9)6(11)3(8(13)14)7(12)5(2)10/h1H3,(H,13,14)
InChIKey: COOULIOYEXBFDT-UHFFFAOYSA-N
SMILES: Cc1c(F)c(F)c(C(O)=O)c(F)c1F
CAS DataBase Reference: 652 · 652-32-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,C
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26
WGK Germany: 3 · 3
Hazard Note: Corrosive
HazardClass: IRRITANT
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (98.6%): Causes skin irritation [Warning Skin corrosion/irritation]

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 (click each P-code to see the statement)

Aggregated GHS information provided per 70 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (98.6%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,C
hazard_note: Corrosive
safety_code: 26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338