1,3-Difluoroacetone

HCID 228397

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 453-14-5
Standard SMILES: O=C(CF)CF
InChIKey: HKIPCXRNASWFRU-UHFFFAOYSA-N
Molecular formula: C3H4F2O
Average molar mass: 94.06 g/mol
Monoisotopic mass: 94.02302119

Overview

a metabolite of the pesticide gliftor

Names & identifiers

Preferred name: 1,3-Difluoroacetone
IUPAC: 1,3-difluoropropan-2-one
English name: 1,3-Difluoroacetone
Molecular formula: C3H4F2O
Molecular weight: 94.06

Names & synonyms

1,3-DifluoroacetoneRefChem:72667453-14-51,3-Difluoropropan-2-one1,3-Difluoro-2-propanone2-Propanone, 1,3-difluoro-2-Propanone,1,3-difluoro-MFCD07368665(CH2F)2CO1,3-bis(fluoranyl)propan-2-onefluoromethyl ketonesym-Difluoroacetone

Show more names

1,3-Difluoroacetone98%1,3-Difluoroacetone 98%Bis(fluoromethyl) ketone1,3-Difluoropropan-2-one, 1,3-Difluoro-2-oxopropane

NSC213011,3-difluoropropanone1, 3-difluoroacetoneCFH2COCFH22-Propanone,3-difluoro-13-DIFLUOROACETONEA826770SCHEMBL88444

Database identifiers

CAS: 453-14-5
PubChem CID: 228397
DTXSID: DTXSID00963363
EC Number: 610-242-4
Nikkaji: J146.983E

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 6
Formal charge: 0
Complexity: 46.8

Experimental & physicochemical properties

SpringerMaterials PropertiesMolecular structure

Physicochemical properties

Boiling point: 101 · 101-102°C
Density: 1.307 g/mL · 1.307 g/mL at 25 °C
refractive index: 20 · n20/D1.371
Flash point: 51 ℃ · 51℃
form: liquid
color: Clear
InChI: 1S/C3H4F2O/c4-1-3(6)2-5/h1-2H2
InChIKey: HKIPCXRNASWFRU-UHFFFAOYSA-N
SMILES: FCC(=O)CF
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS06
Signal word: Danger
Hazard statements: 226 · H226-H301+H311+H331
Precautionary statements: 210 · P210-P280-P301+P310+P330-P302+P352+P312-P304+P340+P311
Hazard Codes: T
Risk Statements: 10 · 10-23/24/25
Safety Statements: 16 · 16-23-36/37/39-45
RIDADR: 1224 · 1224
WGK Germany: 3 · 3
Hazard Note: Toxic
HazardClass: IRRITANT, FLAMMABLE
HS Code: 2914790090 · 2914790090
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 3

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.2% (1 of 46) of reports.

Danger

H226 (97.8%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P316, P321, P330, P361+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (97.8%)

Safety data

wgk: 3
ridadr: 1224
hs_code: 2914790090
risk_code: 10-23/24/25
Signal word: Danger
Symbol(GHS): GHS02,GHS06
hazard_code: T
hazard_note: Toxic
safety_code: 16-23-36/37/39-45
hazard_class: 6.1
Storage Class: 3 - Flammable liquids
Hazard statements: H226-H301+H311+H331
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 3
Precautionary statements: P210-P280-P301+P310+P330-P302+P352+P312-P304+P340+P311