CAS 61079-72-9 2,3,4-Trifluorobenzoic acid (HCID 302932)

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Basic information

CAS: 61079-72-9
Standard SMILES: O=C(O)c1ccc(F)c(F)c1F
InChIKey: WEPXLRANFJEOFZ-UHFFFAOYSA-N
Molecular formula: C7H3F3O2
Average molar mass: 176.09 g/mol
Monoisotopic mass: 176.008514

Overview

structure in first source

Names & identifiers

Preferred name: 2,3,4-Trifluorobenzoic acid
IUPAC: 2,3,4-trifluorobenzoic acid
English name: 2,3,4-Trifluorobenzoic acid
Molecular formula: C7H3F3O2
Molecular weight: 176.09

Names & synonyms

2,3,4-Trifluorobenzoic acid61079-72-9Benzoic acid, 2,3,4-trifluoro-DTXSID70307311RefChem:813132,3,4-tri-fluoro-benzoic acidDTXCID50258438612-077-32,3,4-TrifluorobenzoicacidMFCD00061232SCHEMBL2417972,3,4-Trifluorobenzoic acid, 98%

Show more names

BUTTPARK 30\01-45RARECHEM AL BO 0257TIMTEC-BB SBB0065572 and 4 - three acid2,3,4-Trifluorobenzo2,3,4-Trifluorobenzoic4-Trifluorobenzoic acid2,3,4-3-Fluorobenzoic acid2,3,4-Trifluorobenzoicacid98%

STK802569AKOS005063936NSC 190684AS-11581CS-0017141T1867EN300-98853F0001-1603

Database identifiers

CAS: 61079-72-9
PubChem CID: 302932
DTXSID: DTXSID70307311
UNII

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 185

Physicochemical properties

Melting point: 140 · 140-142 °C (lit.)
Boiling point: 245.3 · 245.3±35.0 °C(Predicted)
Density: 1 · 1,404g/cm
refractive index: 1 · 1,482
storage temp.: 2 · 2-8°C
solubility: DMSO, Methanol
form: Solid
pka: 2.87 · 2.87±0.10(Predicted)
color: White
BRN: 7476020 · 7476020
InChI: InChI=1S/C7H3F3O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,(H,11,12)
InChIKey: WEPXLRANFJEOFZ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C(F)=C1F
CAS DataBase Reference: 61079 · 61079-72-9(CAS DataBase Reference)
NIST Chemistry Reference: 2 · 2,3,4-Trifluorobenzoic acid(61079-72-9)
EPA Substance Registry System

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 52 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Cease Manufacture Update: 02-08-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29591

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 2,3,4-trifluoro-: ACTIVE

Applications

Uses2,3,4-Trifluorobenzoic Acid is used in the preparation of benzamide derivatives with potential anti-cancer properties. It is also used in the preparation of polyfluoroaryl oxazoline compounds.

General DescriptionRaman and FTIR spectra for 2,3,4-tri-fluoro-benzoic acid has been studied.