1,4-ナフタレンジカルボン酸

1,4-Naphthalenedicarboxylic acid

HCID 69065

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 605-70-9
標準SMILES: O=C(O)c1ccc(C(=O)O)c2ccccc12
InChIKey: ABMFBCRYHDZLRD-UHFFFAOYSA-N
分子式: C12H8O4
平均分子量: 216.19 g/mol
単同位体質量: 216.04225874

名称と識別子

優先名称: 1,4-Naphthalenedicarboxylic acid
IUPAC: naphthalene-1,4-dicarboxylic acid
現地名: 1,4-ナフタレンジカルボン酸
英語名: 1,4-Naphthalenedicarboxylic acid
分子式: C12H8O4
分子量: 216.19

名称と別名

1,4-Naphthalenedicarboxylic acid605-70-984HFA3F9GPEINECS 210-094-7DTXSID2060545Naphthalene-1,4-dicarboxlic acidRefChem:73363DTXCID5042821210-094-7ABMFBCRYHDZLRD-UHFFFAOYSA-NNaphthalene-1,4-dicarboxylic acidMFCD00014312

名称をさらに表示

1,4-ナフタレンジカルボン酸1,4-ナフタル酸ナフタレン-1,4-ジカルボン酸1,4-NAPHTHALIC ACIDDK7269DK74601,4-NaphthaL1,4-naphthalateAdiphenine Impurity 10Naphthalin-1,4-dicarbonsure1, 4 - naphthalene diforMate4-Naphthalenedicarboxylic acid

1,4-NaphthalicacidUNII-84HFA3F9GPnaphthaline-1,4-dicarboxylic acidAKOS015856051CS-W0148561,4-Naphthalenedicarboxylic acid, 94%AC-11690AS-10797

データベース識別子

CAS: 605-70-9
PubChem CID: 69065
DTXSID: DTXSID2060545
UNII: 84HFA3F9GP
EC Number: 210-094-7
Nikkaji: J94.932I

物性

構造計算による物性

XLogP: 2.6
極性表面積: 74.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 16
形式電荷: 0
複雑度: 269

物理化学的性質

融点: 300 °C · >300 °C (lit.)
沸点: 490.2 · 490.2±28.0 °C(Predicted)
比重(密度): 1.54 g/cm3 · 1.54 g/cm3
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 2.71 · 2.71±0.10(Predicted)
色: White to Yellow to Orange
水溶解度: 水に不溶。
BRN: 2051255 · 2051255
InChI: InChI=1S/C12H8O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H,(H,13,14)(H,15,16)
InChIKey: ABMFBCRYHDZLRD-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=C2C(C=CC=C2)=C(C(O)=O)C=C1
CAS データベース: 605 · 605-70-9(CAS DataBase Reference)
EPAの化学物質情報: 1 · 1,4-Naphthalenedicarboxylic acid (605-70-9)

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 6.1% (3 of 49) of reports.

Warning

H315 (93.9%): 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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 28-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23950

1,4-Naphthalenedicarboxylic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (93.9%)

安全データ

wgk: 1
tsca: TSCA listed
hs_code: 29173990
risk_code: 36/37/38
化審法: (4)-1765
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information1,4-Naphthalenedicarboxylic acid: ACTIVE

応用分野 · 2 件

説明1,4-Naphthalenedicarboxylic acid is an important raw material for the production of polyester and other high-performance polymers. These polymers have excellent mechanical properties and thermal stability and are widely used in clothing materials, high-strength container materials and other fields.

使用It is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.