1,3-Benzodioxole-5-carboxylic acid, 2,2-difluoro-, methyl ester

HCID 59129261CAS 773873-95-3

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1ccc2c(c1)OC(F)(F)O2
InChIKey: MYEOSTSAKCEVAS-UHFFFAOYSA-N
Molecular formula: C9H6F2O4
Average molar mass: 216.14 g/mol
Monoisotopic mass: 216.02341511

Names & identifiers

Preferred name: 1,3-Benzodioxole-5-carboxylic acid, 2,2-difluoro-, methyl ester
IUPAC: methyl 2,2-difluoro-1,3-benzodioxole-5-carboxylate
English name: methyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylate
Molecular formula: C9H6F2O4
Molecular weight: 216.14

Names & synonyms

1,3-Benzodioxole-5-carboxylic acid, 2,2-difluoro-, methyl esterRefChem:413849616-458-5773873-95-3Methyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylatemethyl 2,2-difluoro-1,3-benzodioxole-5-carboxylateMFCD06203771C9H6F2O4Methyl 2,2-difluoro-2H-1,3-benzodioxole-5-carboxylate2,2-DIFLUORO-BENZO[1,3]DIOXOLE-5-CARBOXYLIC ACID METHYL ESTERSCHEMBL1012928PB43449

Show more names

EOS-61003uorobenzo[d][1,3]dioxoLMethyl2,2-difluoropiperonateMethyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylMethyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylatMethyl 2,2-difluorobenzo[d][1,3]dioxole-5-caroxylateMethy12,2-difluorobenzo[d][1,3]dioxole-5- carboxylate

DS-14294SY041919CS-00084742,2-difluoro-benzo[1,3] dioxole-5-carboxylic acid methyl esterAMY13372Methyl2,2-difluorobenzo[d][1,3]dioxole-5-carboxylateDTXSID90731053AKOS016001137

Database identifiers

CAS: 773873-95-3
PubChem CID: 59129261
DTXSID: DTXSID90731053
EC Number: 616-458-5

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 44.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 269

Experimental & physicochemical properties

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

Physicochemical properties

Boiling point: 227.4 · 227.4±40.0 °C(Predicted)
Density: 1.47 · 1.47±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Appearance: Colorless to off-white Solid-liquid mixture
InChI: InChI=1S/C9H6F2O4/c1-13-8(12)5-2-3-6-7(4-5)15-9(10,11)14-6/h2-4H,1H3
InChIKey: MYEOSTSAKCEVAS-UHFFFAOYSA-N
SMILES: O1C2=CC=C(C(OC)=O)C=C2OC1(F)F
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
HS Code: 2932990090 · 2932990090
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 84.6% (11 of 13) of all reports.

Warning

H315 (15.4%): 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 13 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 20-06-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29480

Hazard Classes and CategoriesSkin Irrit. 2 (15.4%)

Safety data

hs_code: 2932990090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
REACH Registrations: Active
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313