2-Naphthaleneacetic acid (HCID 11393)

概要

2-naphthylacetic acid is a naphthylacetic acid carrying a carboxy group at position 2.

名称と識別子

優先名称: 2-Naphthaleneacetic acid
IUPAC: 2-naphthalen-2-ylacetic acid
現地名: 2-ナフタレン酢酸
英語名: 2-Naphthylacetic acid
分子式: C12H10O2
分子量: 186.21

名称と別名

2-Naphthylacetic acid581-96-42-NAPHTHALENEACETIC ACIDBetoxan2-(2-Naphthyl)acetic acidbeta-Naphthylacetic acid2-naphthalen-2-ylacetic acidbeta-Naphthaleneacetic acidNaphthalen-2-ylacetic acidNSC-301202H99Z0CECHEBI:37837

名称をさらに表示

2-ナフタレン酢酸2-ナフチル酢酸β-ナフチルアセタートナフタレン-2-酢酸2-(2-ナフチル)酢酸(2-ナフチル)酢酸2-ナフタレン酢酸(β-ナフタレン酢酸)β-ナフチル酢酸2‐ナフチル酢酸2-(ナフタレン-2-イル)酢酸β-naphthylacetic acidβ-Naphthaleneacetic acid2-NAANSC301NSC 301BETA-NAAAURORA 91672-naphthylacetic

DTXSID20206825RefChem:477126DTXCID50129316209-475-02-(Naphthalen-2-Yl)Acetic AcidMFCD00004126beta-Naphthaleneacetate.beta.-Naphthaleneacetic acid

データベース識別子

CAS: 581-96-4
PubChem CID: 11393
DTXSID: DTXSID20206825
ChEMBL: CHEMBL948
ChEBI: CHEBI:37837
UNII: 202H99Z0CE
EC Number: 209-475-0
Nikkaji: J135.427B

物性

構造計算による物性

XLogP: 2.8
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 212

実験および物理化学的性質

LogP2.81

物理化学的性質

融点: 141 · 141-143 °C (lit.)
沸点: 280.69 °C · 280.69°C (rough estimate)
比重(密度): 1.1032 · 1.1032 (rough estimate)
屈折率: 1.601 · 1.6010 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 50 mg/mL、透明 · アセトン: 50 mg/mL、透明
酸解離定数(Pka): 1 · pK1:4.256 (25°C)
外見: 結晶性粉末またはフレーク
色: 白～ほぼ白
水溶解度: 不溶性
BRN: 973396 · 973396
InChI: InChI=1S/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)
InChIKey: VIBOGIYPPWLDTI-UHFFFAOYSA-N
SMILES: C1=C2C(C=CC=C2)=CC=C1CC(O)=O
CAS データベース: 581 · 581-96-4(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Naphthaleneacetic acid(581-96-4)

化学的性質

化学的特性WHITE TO ALMOST WHITE CRYST. POWDER OR FLAKES

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (97.9%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information2-Naphthaleneacetic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

安全データ

wgk: 3
rtecs: QJ0876000
hs_code: 29163900
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36-24/25
hazard_class: IRRITANT
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

応用分野

使用2-Naphthylacetic acid can be used to synthesize hydrolase inhibitors. It can also be utilized for developingγ-dipeptide derivatives that can bind human somatostatin receptors.