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

HCID 59129261CAS 773873-95-3

基本情報

標準SMILES: COC(=O)c1ccc2c(c1)OC(F)(F)O2
InChIKey: MYEOSTSAKCEVAS-UHFFFAOYSA-N
分子式: C9H6F2O4
平均分子量: 216.14 g/mol
単同位体質量: 216.02341511

名称と識別子

優先名称: 1,3-Benzodioxole-5-carboxylic acid, 2,2-difluoro-, methyl ester
IUPAC: methyl 2,2-difluoro-1,3-benzodioxole-5-carboxylate
英語名: methyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylate
分子式: C9H6F2O4
分子量: 216.14

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.4
極性表面積: 44.8 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 269

実験および物理化学的性質

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

物理化学的性質

沸点: 227.4 · 227.4±40.0 °C(Predicted)
比重(密度): 1.47 · 1.47±0.1 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
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

安全と法規制

GHS分類

GHS Classification · 5 件

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.