CAS 185629-31-6 Methyl 3-fluoro-4-nitrobenzoate (HCID 592761)

基本情報

CAS: 185629-31-6
標準SMILES: COC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIKey: FKMZNQQOPCCUTD-UHFFFAOYSA-N
分子式: C8H6FNO4
平均分子量: 199.14 g/mol
単同位体質量: 199.02808589

名称と識別子

優先名称: Methyl 3-fluoro-4-nitrobenzoate
IUPAC: methyl 3-fluoro-4-nitrobenzoate
現地名: 3-フルオロ-4-ニトロ安息香酸メチル
英語名: METHYL 3-FLUORO-4-NITROBENZENECARBOXYLATE
分子式: C8H6FNO4
分子量: 199.14

名称と別名

Methyl 3-fluoro-4-nitrobenzoate185629-31-6Benzoic acid, 3-fluoro-4-nitro-, methyl esterDTXSID00343863RefChem:815453DTXCID80294940642-739-7Methyl 3-Fluoro-4-nitrobenzenecarboxylate3-Fluoro-4-nitrobenzoic acid methyl esterMFCD08444027SCHEMBL5934Methyl3-fluoro-4-nitrobenzenecarboxylate

名称をさらに表示

3-フルオロ-4-ニトロ安息香酸メチルMethyl3-fluoro-4-nitrobenzoate98%Methyl 3-fluoro-4-nitrobenzoate 98%2-Fluoro-4-(methoxycarbonyl)nitrobenzeneMETHYL 3-FLUORO-4-NITROBENZENECARBOXYLATMETHYL 3-FLUORO-4-NITROBENZENECARBOXYLATE ISO 9001：2015 REACH

M04159methyl 3-fluoro-4-nitro-benzoatemethyl 3-fluro-methyl 3-fluro-4nitrobenzoateSCHEMBL13676425SCHEMBL29556186CS-M0953Methyl 3-fluoro-4-nitrobenzoate #

データベース識別子

CAS: 185629-31-6
PubChem CID: 592761
DTXSID: DTXSID00343863
EC Number: 642-739-7

物性

構造計算による物性

XLogP: 2.2
極性表面積: 72.1 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: 240

物理化学的性質

融点: 59 · 59-61°
沸点: 314.6 · 314.6±32.0 °C(Predicted)
比重(密度): 1.388 · 1.388±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: 個体
InChI: InChI=1S/C8H6FNO4/c1-14-8(11)5-2-3-7(10(12)13)6(9)4-5/h2-4H,1H3
InChIKey: FKMZNQQOPCCUTD-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C([N+]([O-])=O)C(F)=C1
CAS データベース: 185629 · 185629-31-6(CAS DataBase Reference)

化学的性質

化学的特性Light yellow powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (50%)

安全データ

wgk: WGK 3
hs_code: 2916399090
risk_code: 22
hazard_code: Xi,Xn
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用In chemical research, Methyl 3-fluoro-4-nitrobenzenecarboxylate can be used to explore its chemical properties and reactivity, especially in the study of fluorides and nitro compounds.