基本情報
- 標準SMILES
O=C(O)c1ccc2cc(C(=O)O)ccc2c1- InChIKey
RXOHFPCZGPKIRD-UHFFFAOYSA-N- 分子式
- C12H8O4
- 平均分子量
- 216.19 g/mol
- 単同位体質量
- 216.04225873
名称と識別子
- 優先名称
- 2,6-Naphthalenedicarboxylic acid
- IUPAC
- naphthalene-2,6-dicarboxylic acid
- 現地名
- 2,6-ナフタレンジカルボン酸
- 英語名
- 2,6-NAPHTHALENEDICARBOXYLIC ACID
- 分子式
- C12H8O4
- 分子量
- 216.19
名称と別名
名称をさらに表示
データベース識別子
- CAS
1141-38-4- PubChem CID
- 14357
- DTXSID
DTXSID5029211- ChEMBL
CHEMBL1205452- ChEBI
CHEBI:44460- UNII
- K3C4DYZ29O
- EC Number
- 214-527-0
- Nikkaji
- J40.510H
物性
構造計算による物性
- XLogP
- 2.8
- 極性表面積
- 74.6 Ų
- 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
実験および物理化学的性質
物理化学的性質
- 融点
- 300 °C · >300 °C (lit.)
- 沸点
- 316.6 °C · 316.6°C (rough estimate)
- 比重(密度)
- 1.5 · 1.5
- 屈折率
- 1.708 · 1.7080 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- very faint turbidity in hot Pyridine
- 酸解離定数(Pka)
- 3.69 · 3.69±0.30(Predicted)
- 外見
- 粉
- 色
- 白い
- 水溶解度
- 3 μg/L · 3μg/L at 20℃
- BRN
- 2051257 · 2051257
- InChI
- InChI=1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)
- InChIKey
- RXOHFPCZGPKIRD-UHFFFAOYSA-N
- SMILES
- C1=C2C(C=C(C(O)=O)C=C2)=CC=C1C(O)=O
- LogP
- 2.22 · 2.22
- CAS データベース
- 1141 · 1141-38-4(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · 2,6-Naphthalenedicarboxylic acid (1141-38-4)
化学的性質
化学的特性BEIGE POWDER
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 83.3% (15 of 18) of all reports.
Warning
H315 (16.7%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (16.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 18 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 15 of 18 reports by companies.;There are 2 notifications provided by 3 of 18 reports by companies with hazard statement code(s).;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
Regulatory Information
Chemical: 2,6-Naphthalenedicarboxylic acid;Specific Information Requirement: Obligations to provide information apply. You must tell us within 28 days if the circumstances of your importation or manufacture (introduction) are different to those in our assessment.
2,6-Naphthalenedicarboxylic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2,6-Naphthalenedicarboxylic 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)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 12-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/26701
2,6-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.
法規制情報
Regulatory Information
Chemical: 2,6-Naphthalenedicarboxylic acid;Specific Information Requirement: Obligations to provide information apply. You must tell us within 28 days if the circumstances of your importation or manufacture (introduction) are different to those in our assessment.
2,6-Naphthalenedicarboxylic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2,6-Naphthalenedicarboxylic 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)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 12-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/26701
2,6-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.
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29173990
- risk_code
- 36/37/38
- 化審法
- (4)-402
- hazard_code
- Xi
- safety_code
- 24/25
- hazard_class
- IRRITANT
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
General Manufacturing Information
Plastics Material and Resin Manufacturing
2,6-Naphthalenedicarboxylic acid: ACTIVE
応用分野
使用2,6-naphthalenedicarboxylic acid is an important product for the manufacture of high strength and excellent dyeing properties of polyester fibers and F class insulation material, is an important monomer performance PEN, PBN, liquid crystal polymer (LCP) and polyurethane resin pharmaceutical and fine chemicals raw material.
一般的な説明This product has been enhanced for energy efficiency.
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