3-フランカルボン酸メチル

Methyl furan-3-carboxylate

HCID 14918

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 13129-23-2
標準SMILES: COC(=O)c1ccoc1
InChIKey: ZKHQSQYLKSSYIP-UHFFFAOYSA-N
分子式: C6H6O3
平均分子量: 126.11 g/mol
単同位体質量: 126.03169405

名称と識別子

優先名称: Methyl furan-3-carboxylate
IUPAC: methyl furan-3-carboxylate
現地名: 3-フランカルボン酸メチル
英語名: Methyl furan-3-carboxylate
分子式: C6H6O3
分子量: 126.11

名称と別名

methyl furan-3-carboxylateMethyl 3-furoateMethyl 3-furancarboxylate3-(Methoxycarbonyl)furanNSC-305748UNII-V05P3H54N5V05P3H54N5NSC 305748RefChem:157871672-679-7ZKHQSQYLKSSYIP-UHFFFAOYSA-N13129-23-2

名称をさらに表示

3-フランカルボン酸メチルフラン-3-カルボン酸メチルメチルフラン-3-カルボキシラートNsc3057483-furoic esterRARECHEM AL BF 0196thyl furan-3-carboxylate3-Methyl furan carboxylateMethyl3-Furancarboxylate>

3-Furancarboxylic Acid Methyl Ester3-Furancarboxylic acid, methyl ester3-Furoic acid, methyl esterMFCD062036711334-76-5furan-3-carboxylic acid methyl esterMethyl furancarboxylate3-Furoic Acid Methyl Ester

データベース識別子

CAS: 13129-23-2、1334-76-5
PubChem CID: 14918
DTXSID: DTXSID00871954
UNII: V05P3H54N5
EC Number: 672-679-7
Nikkaji: J127.896G

物性

構造計算による物性

XLogP: 1.3
極性表面積: 39.4 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 9
形式電荷: 0
複雑度: 111

実験および物理化学的性質

Kovats Retention Index934.4

物理化学的性質

融点: 64 · 64-67 °C
沸点: 64 °C/4mmHg · 64°C/4mmHg
比重(密度): 1.17 · 1.17
屈折率: 1.467 to · 1.4670 to 1.4700
貯蔵温度: Inert atmosphere,Room Temperature
外見: clear liquid
色: Colorless to Light yellow to Light orange
InChI: InChI=1S/C6H6O3/c1-8-6(7)5-2-3-9-4-5/h2-4H,1H3
InChIKey: ZKHQSQYLKSSYIP-UHFFFAOYSA-N
SMILES: O1C=CC(C(OC)=O)=C1
CAS データベース: 13129 · 13129-23-2(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-Furancarboxylic acid, methyl ester(13129-23-2)

化学的性質

化学的特性Pale yellow to colorless liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2A (66.7%)；STOT SE 3 (66.7%)

安全データ

ridadr: UN 3272 3/PG III
hs_code: 2932190090
消防法: 危-4-2-III
hazard_class: 3
packing_group: III

化学と産業

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化合物ノート

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