4,5-Difluorophthalic Acid

HCID 643382

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 18959-31-4
Standard SMILES: O=C(O)c1cc(F)c(F)cc1C(=O)O
InChIKey: FFSBOABNRUJQFW-UHFFFAOYSA-N
Molecular formula: C8H4F2O4
Average molar mass: 202.11 g/mol
Monoisotopic mass: 202.00776505

Names & identifiers

Preferred name: 4,5-Difluorophthalic Acid
IUPAC: 4,5-difluorophthalic acid
English name: 4,5-Difluorophthalic acid
Molecular formula: C8H4F2O4
Molecular weight: 202.11

Names & synonyms

4,5-difluorophthalic acid18959-31-41,2-benzenedicarboxylic acid, 4,5-difluoro-DTXSID80349161RefChem:96469DTXCID40300233889-179-1InChI=1/C8H4F2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2H,(H,11,12)(H,13,14MFCD000775144,5-Difluorobenzene-1,2-dicarboxylic acidSCHEMBL4830274AKOS000278395

Show more names

DK77034,5-DifluorophthalicaciEthyl Acetate Impurity 54,5-difluorobenzene-1,2-dioic acid

CS-W019362AC-9810BS-13960SY022919YSWG52034,5-DifluorophthalicacidAM200807354.5-Difluorophthalic Acid

Database identifiers

CAS: 18959-31-4
PubChem CID: 643382
DTXSID: DTXSID80349161
EC Number: 889-179-1

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 230

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 161.5 · 161.5-162 °C
Boiling point: 378.7 · 378.7±42.0 °C(Predicted)
Density: 1.644 · 1.644±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 2.55 · 2.55±0.10(Predicted)
Appearance: Off-white to light yellow Solid
InChI: InChI=1S/C8H4F2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2H,(H,11,12)(H,13,14)
InChIKey: FFSBOABNRUJQFW-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=CC(F)=C(F)C=C1C(O)=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 260 · P260-P280-P312
HS Code: 2917399590 · 2917399590

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2917399590
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302+H312+H332-H315-H319-H335
Precautionary statements: P260-P280-P312

Chemistry & industry

Applications · 1 item

Uses4,5-difluorophthalic acid can be used to prepare a polyguanidine bactericidal compound miscible with anionic surfactants. 4,5-difluorophthalic acid is used to modify the PHMB molecule so that it has multiple carboxyl groups at the ends and has amphoteric surfactant properties.