3-(トリフルオロメチル)安息香酸メチル

Methyl 3-(trifluoromethyl)benzoate

HCID 520213CAS 2557-13-3

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1cccc(C(F)(F)F)c1
InChIKey: QQHNNQCWKYFNAC-UHFFFAOYSA-N
分子式: C9H7F3O2
平均分子量: 204.15 g/mol
単同位体質量: 204.03981412

名称と識別子

優先名称: Methyl 3-(trifluoromethyl)benzoate
IUPAC: methyl 3-(trifluoromethyl)benzoate
現地名: 3-(トリフルオロメチル)安息香酸メチル
英語名: Methyl 3-(trifluoromethyl)benzoate
分子式: C9H7F3O2
分子量: 204.15

名称と別名

Methyl 3-(trifluoromethyl)benzoate2557-13-3methyl m-trifluoromethylbenzoateBenzoic acid, 3-(trifluoromethyl)-, methyl esterMethyl, 3-trifluoromethylbenzoateX4KFZ8W2X23-trifluoromethylbenzoic acid methyl esterDTXSID10334282m-Toluic acid, alpha,alpha,alpha-trifluoro-, methyl esterM-TOLUIC ACID, .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-, METHYL ESTERRefChem:815082DTXCID20285372

名称をさらに表示

3-(トリフルオロメチル)安息香酸メチルα,α,α-トリフルオロ-m-トルイル酸メチルM-(トリフルオロメチル)安息香酸メチルTrifluoroMethyl benzoateTIMTEC-BB SBB007893RARECHEM AL BF 0072Methyl 3-(trifluoromM-CARBOMETHOXYBENZOTRIFLUORIDEMethyl3-(trifluoromethyl)benzene3-Trifluoromethylbenzoate methylMETHYL M-(TRIFLUOROMETHYL)BENZOATE

457-830-5607-745-6Methyl 3-trifluoromethylbenzoate3-carbomethoxybenzotrifluoridemethyl3-(trifluoromethyl)benzoate3-(Trifluoromethyl)benzoic Acid Methyl Estermethyl-3-(trifluoromethyl)benzoateMFCD00043543

データベース識別子

CAS: 2557-13-3
PubChem CID: 520213
DTXSID: DTXSID10334282
UNII: X4KFZ8W2X2
EC Number: 457-830-5、607-745-6
Nikkaji: J461.265E

物性

構造計算による物性

XLogP: 3.3
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: 14
形式電荷: 0
複雑度: 213

実験および物理化学的性質

PFAS · 2 件

PFAS -> Suspected persistent, mobile, toxic (PMT) PFAS or PFAS-like compounds

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

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

物理化学的性質

沸点: 93 · 93-95 °C20 mm Hg(lit.)
比重(密度): 1.295 g/mL · 1.295 g/mL at 25 °C(lit.)
蒸気圧: 0.002 · 0.002-0.023Pa at 20-50℃
屈折率: 20 · n20/D 1.453(lit.)
闪点: 105 °F · 105 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: clear liquid
色: Colorless to Almost colorless
比重: 1.295 · 1.295
BRN: 1963428 · 1963428
LogP: 3 at · 3 at 22℃ and pH4-10
CAS データベース: 2557 · 2557-13-3(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-CF3-C6H4-COOCH3(2557-13-3)

化学的性質

化学的特性CLEAR SLIGHTLY YELLOW LIQUID

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (87.2%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.