2-フランカルボン酸

2-Furancarboxylic acid

HCID 6919CAS 26447-28-9

基本情報

標準SMILES: O=C(O)c1ccco1
InChIKey: SMNDYUVBFMFKNZ-UHFFFAOYSA-N
分子式: C5H4O3
平均分子量: 112.08 g/mol
単同位体質量: 112.01604399

概要

2-furoic acid is a furoic acid having the carboxylic acid group located at position 2. It has a role as an inhibitor, a Saccharomyces cerevisiae metabolite, a plant metabolite, a human xenobiotic metabolite and a bacterial xenobiotic metabolite. It is a conjugate acid of a 2-furoate.

名称と識別子

優先名称: 2-Furancarboxylic acid
IUPAC: furan-2-carboxylic acid
英語名: Furancarboxylic acid
分子式: C5H4O3
分子量: 112.08

名称と別名

2-FUROIC ACID88-14-22-Furancarboxylic acidPyromucic acid2-Carboxyfuranalpha-Furoic acid2-furanoic acidalpha-Furancarboxylic acidDTXSID6041420NSC-8842P577F6494ADTXCID4021420

名称をさらに表示

CHEBI:30845NSC-58965RefChem:909849201-803-0Furan-2-carboxylic acidFUROIC ACIDFurancarboxylic acid26447-28-9

データベース識別子

CAS: 26447-28-9、88-14-2
PubChem CID: 6919
DTXSID: DTXSID6041420
ChEMBL: CHEMBL1232797
ChEBI: CHEBI:30845
UNII: P577F6494A
EC Number: 201-803-0、247-713-5
Nikkaji: J4.288I

物性

構造計算による物性

XLogP: 0.5
極性表面積: 50.4 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 8
形式電荷: 0
複雑度: 99.8

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

LogP · 2 件

0.64

Flavoring AgentsEU Flavoring substances

Solubility37.1 mg/mL at 15 °C

Boiling Point230.00 to 232.00 °C. @ 760.00 mm Hg

Melting Point133.5 °C

物理化学的性質

融点: 133 °C · 133°C
沸点: 149.97 °C · 149.97°C (rough estimate)
比重(密度): 1.2552 · 1.2552 (rough estimate)
屈折率: 1.439 · 1.4390 (estimate)
EPAの化学物質情報: Furancarboxylic acid (26447-28-9)

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 34.8% (89 of 256) of reports.

Warning

H315 (64.5%): 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 256 reports by companies from 18 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 6 件

Chemical: 2-Furancarboxylic acid

Chemical: Furancarboxylic acid

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2-Furancarboxylic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Furancarboxylic acid are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 01-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/20061

2-Furancarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard

Other Safety Information · 2 件

IMAP assessments - Furancarboxylic acid: Environment tier I assessment

IMAP assessments - 2-Furancarboxylic acid: Human health tier I assessment

Hazard Classes and CategoriesSkin Irrit. 2 (64.5%)

安全データ

tsca: TSCA listed

化学と産業

用途と製造

U.S. Production2023: 46,843 lb

Consumer UsespH regulating agent

General Manufacturing Information · 2 件

2-Furancarboxylic acid: ACTIVE

Furancarboxylic acid: INACTIVE

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