CAS 18959-30-3 4,5-Difluorophthalic Anhydride (HCID 639745)

Names & identifiers

Preferred name: 4,5-Difluorophthalic Anhydride
IUPAC: 5,6-difluoro-2-benzofuran-1,3-dione
English name: 4,5-DIFLUOROPHTHALIC ANHYDRIDE
Molecular formula: C8H2F2O3
Molecular weight: 184.1

Names & synonyms

4,5-DIFLUOROPHTHALIC ANHYDRIDE18959-30-3DTXSID10348667RefChem:507717DTXCID40299739808-095-85,6-Difluoroisobenzofuran-1,3-dione5,6-difluoro-2-benzofuran-1,3-dione1,3-isobenzofurandione, 5,6-difluoro-MFCD086950335,6-difluoro-1,3-dihydro-2-benzofuran-1,3-dione4,5 difluorophthalic anhydride

Show more names

PA-2F6-deoxy-6-fluorohexopyranose4,5-Difluorophthalic Anhydride >4,5-DIFLUOROPHTHALIC ANHYDRIDE 98%4,5-DIFLUOROPHTHALIC ANHYDRIDE，97%4,5-difluoro-1,3-Isobenzofurandione5,6-difluoro-1,3-Isobenzofurandione

AC-9809SY013434D4716EN300-933354,5-DifluorophthalicanhydrideFT-06013594,5-difluorophtalic anhydrid4,5-difluorophtalic anhydride

Database identifiers

CAS: 18959-30-3
PubChem CID: 639745
DTXSID: DTXSID10348667
EC Number: 808-095-8
Nikkaji: J1.044.749F

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 240

Physicochemical properties

Melting point: 99 · 99-100℃
Boiling point: 321.2 · 321.2±32.0 °C(Predicted)
Density: 1.658 · 1.658
storage temp.: 30 °C · Store below +30°C.
form: solid
color: Gray
InChI: InChI=1S/C8H2F2O3/c9-5-1-3-4(2-6(5)10)8(12)13-7(3)11/h1-2H
InChIKey: UATBWQQFLABWKR-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=C(F)C(F)=C2)C(=O)O1
CAS DataBase Reference: 18959 · 18959-30-3(CAS DataBase Reference)
UNSPSC Code: 12352115 · 12352115
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
target organs: Respiratory system
Hazard Codes: Xi
WGK Germany: 3 · WGK 3
Hazard Note: Irritant
HS Code: 29329990 · 29329990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Safety data

wgk: WGK 3
hs_code: 29329990
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications · 2 items

Uses4,5-Difluorophthalic anhydride is a cyclo-anhydride compound with a wide range of applications in a variety of fields including chemicals, plastics, agrochemicals and pharmaceuticals. It can be reacted chemically with several nucleophiles, including thiocarbamoyl hydrazide and different amines, to produce carboxylic acid derivatives arising from anhydride open-circuit, i.e., phthalimide and dicarboxylic acid products.

General Description4,5-Difluorophthalic anhydride (CPA) is located on the twofold axis of the space group C2/c; the molecules are stacked in a two-dimensional sheet. It has a similar two-dimensional molecular sheet as 5,6-dichlorobenzfurazan 1-oxide (CBF), 4,5-dibromophthalic anhydride. The disordered CBF molecule is pseudoisomeric with the CPA molecule.