2-メチル-3-(トリフルオロメチル)安息香酸メチル

Methyl 2-methyl-3-(trifluoromethyl)benzoate

HCID 17837619

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 346603-63-2
標準SMILES: COC(=O)c1cccc(C(F)(F)F)c1C
InChIKey: KFJGSNVBDYRBAD-UHFFFAOYSA-N
分子式: C10H9F3O2
平均分子量: 218.17 g/mol
単同位体質量: 218.05546419

名称と識別子

優先名称: Methyl 2-methyl-3-(trifluoromethyl)benzoate
IUPAC: methyl 2-methyl-3-(trifluoromethyl)benzoate
現地名: 2-メチル-3-(トリフルオロメチル)安息香酸メチル
英語名: Methyl 2-Methyl-3-(trifluoroMethyl)benzoate
分子式: C10H9F3O2
分子量: 218.17

名称と別名

Methyl 2-methyl-3-(trifluoromethyl)benzoate346603-63-2DTXSID10591196RefChem:354382DTXCID20541960870-696-6MFCD14698066Methyl2-methyl-3-(trifluoromethyl)benzoateAKOS016013872GS-5436SY056954CS-0153517

名称をさらに表示

2-メチル-3-(トリフルオロメチル)安息香酸メチル2-methyl-3-(trifluoromethyl)methyl benzoate2-Methyl-3-(trifluoromethyl)benzoic acid methyl esterBenzoic acid, 2-methyl-3-(trifluoromethyl)-, methyl ester

AMY6573FT-0758198A874909SCHEMBL7260682-methyl-3-trifluoromethyl-benzoic acid methyl esterDB-3347872-methyl-3-trifluoromethyl-benzoic acid methyl esF305100

データベース識別子

CAS: 346603-63-2
PubChem CID: 17837619
DTXSID: DTXSID10591196
EC Number: 870-696-6

物性

構造計算による物性

XLogP: 3
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 237

物理化学的性質

沸点: 220 ℃ · 220℃
比重(密度): 1.231 · 1.231
闪点: 68 ℃ · 68℃
貯蔵温度: 2 · 2-8°C
InChI: InChI=1S/C10H9F3O2/c1-6-7(9(14)15-2)4-3-5-8(6)10(11,12)13/h3-5H,1-2H3
InChIKey: KFJGSNVBDYRBAD-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC(C(F)(F)F)=C1C

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.