5,6-ジメトキシ-3H-イソベンゾフラン-1-オン

5,6-Dimethoxy-3H-isobenzofuran-1-one

HCID 230460CAS 531-88-4

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1cc2c(cc1OC)C(=O)OC2
InChIKey: UKFAWRZYFYOXEG-UHFFFAOYSA-N
分子式: C10H10O4
平均分子量: 194.18 g/mol
単同位体質量: 194.0579088

名称と識別子

優先名称: 5,6-Dimethoxy-3H-isobenzofuran-1-one
IUPAC: 5,6-dimethoxy-3H-2-benzofuran-1-one
現地名: 5,6-ジメトキシ-3H-イソベンゾフラン-1-オン
英語名: m-Meconin
分子式: C10H10O4
分子量: 194.18

名称と別名

5,6-DIMETHOXY-3H-ISOBENZOFURAN-1-ONE759409-69-3DTXSID20282301RefChem:1072208DTXCID80233455531-88-45,6-Dimethoxyisobenzofuran-1(3H)-one5,6-dimethoxy-3H-2-benzofuran-1-oneMETAMECONINE5,6-dimethoxy-2-benzofuran-1(3H)-oneMacconineNSC25379

名称をさらに表示

5,6-ジメトキシ-3H-イソベンゾフラン-1-オンSKL474m-Meconin5, 6-dimethoxy isobenzofuran-1 (3H) -ketone5,6-di Methoxy group isobenzofuran-1 (3H) - one5,6-di Methoxy group -3H-2-nenenebb benzofuran-1-one

MFCD000863135,6-Dimethoxyphthalide5,6-dimethoxy-1(3H)-Isobenzofuranone5,6-dimethoxy-1,3-dihydro-2-benzofuran-1-one5,6-dimethoxy-3 h-isobenzofuran-1-one5,6-dimethoxy-phthalide1(3H)-Isobenzofuranone, 5,6-dimethoxy-SPBio_001864

データベース識別子

CAS: 531-88-4、759409-69-3
PubChem CID: 230460
DTXSID: DTXSID501381117
ChEMBL: CHEMBL1559465
ChEBI: CHEBI:113547
EC Number: 675-313-4
Nikkaji: J260.131A

物性

構造計算による物性

XLogP: 1.3
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: 4
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 228

実験および物理化学的性質

Collision Cross Section · 2 件

137.6 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

135.84 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；131.3 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；156.31 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；146.43 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学的性質

融点: 155 · 155-157 °C
沸点: 403 · 403.0±45.0 °C(Predicted)
比重(密度): 1.26 · 1.260±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム、酢酸エチル
外見: 個体
色: ペールイエロー
InChI: InChI=1S/C10H10O4/c1-12-8-3-6-5-14-10(11)7(6)4-9(8)13-2/h3-4H,5H2,1-2H3
InChIKey: UKFAWRZYFYOXEG-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=C(OC)C(OC)=C2)CO1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

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