1,4,5,8-ナフタレンテトラカルボン酸

1,4,5,8-Naphthalenetetracarboxylic acid

HCID 31422CAS 128-97-2

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12
InChIKey: OLAPPGSPBNVTRF-UHFFFAOYSA-N
分子式: C14H8O8
平均分子量: 304.21 g/mol
単同位体質量: 304.02191722

概要

structure given in first source

名称と識別子

優先名称: 1,4,5,8-Naphthalenetetracarboxylic acid
IUPAC: naphthalene-1,4,5,8-tetracarboxylic acid
現地名: 1,4,5,8-ナフタレンテトラカルボン酸
英語名: 1,4,5,8-Naphthalenetetracarboxylic acid
分子式: C14H8O8
分子量: 304.21

名称と別名

128-97-21,4,5,8-NAPHTHALENETETRACARBOXYLIC ACID1,4,5,8-TetracarboxynaphthaleneUNB96NX2F8DTXSID4059592RefChem:4157901,4,5,8-naptetraCOOHDTXCID0033916Naphthalene-1,4,5,8-tetracarboxylic acidTetra acidC14H8O8NSC66207

名称をさらに表示

1,4,5,8-ナフタレンテトラカルボン酸ナフタレン-1,4,5,8-テトラカルボン酸1,4,5,8-ナフタリンテトラカルボン酸1,4,5,8-ナフタレンテトラカルボン酸 (一無水物含む)60.0%(NMR)Synthetic dyestuff1,4,5,8-Naphthalenet1,4,5,8-naphthalenetetraformicacid1,4,5,8-Naphthalenetetracarbonic acid1,4,5,8-Naphthalenetetracarboxylicaci1,4,5, 8-naphthyltetracarboxylic acidNaphthaline-1,4,5,8-tetracarbonic acid1,4,5,8-Naphthalenetetracaboxylic Acid

NSC-66207MFCD000040121,4,5,8-naphthalene tetracarboxylic acidCHEMBL367553EINECS 204-924-7NSC 66207UNII-UNB96NX2F8BRN 0436046

データベース識別子

CAS: 128-97-2
PubChem CID: 31422
DTXSID: DTXSID4059592
ChEMBL: CHEMBL367553
UNII: UNB96NX2F8
EC Number: 204-924-7
Nikkaji: J60.044J

物性

構造計算による物性

XLogP: 1.3
極性表面積: 149 Å²
水素結合供与体数: 4
水素結合受容体数: 8
回転可能結合数: 4
重原子数: 22
形式電荷: 0
複雑度: 423

物理化学的性質

融点: 180 °C · 180 °C
沸点: 405.05 °C · 405.05°C (rough estimate)
比重(密度): 1.5387 · 1.5387 (rough estimate)
屈折率: 1.55 · 1.5500 (estimate)
貯蔵温度: 2 · Storage temp. 2-8°C
水溶解度: Soluble in water
外見: powder to crystal
酸解離定数(Pka): 1.03 · 1.03±0.10(Predicted)
色: White to Light yellow to Light orange
InChI: InChI=1S/C14H8O8/c15-11(16)5-1-2-6(12(17)18)10-8(14(21)22)4-3-7(9(5)10)13(19)20/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKey: OLAPPGSPBNVTRF-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=C2C(C(C(O)=O)=CC=C2C(O)=O)=C(C(O)=O)C=C1
CAS データベース: 128 · 128-97-2(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1,4,5,8-Naphthalenetetracarboxylic acid(128-97-2)
EPAの化学物質情報: 1 · 1,4,5,8-Naphthalenetetracarboxylic acid (128-97-2)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H317 (21.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 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 CategoriesSkin Sens. 1 (21.2%)

安全データ

wgk: 2
tsca: TSCA listed
rtecs: QK3690000
毒性: mouse,LD50,oral,3800mg/kg (3800mg/kg),"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 90, 1982.
hs_code: 29173990
risk_code: 36
化審法: (4)-1009
hazard_code: Xi
safety_code: 26-36