2,3-Dihydroxynaphthalene (HCID 7091)

概要

Naphthalene-2,3-diol is a naphthalenediol.

名称と識別子

優先名称: 2,3-Dihydroxynaphthalene
IUPAC: naphthalene-2,3-diol
現地名: 2,3-ジヒドロキシナフタレン
英語名: 2,3-Dihydroxynaphthalene
分子式: C10H8O2
分子量: 160.17

名称と別名

2,3-DihydroxynaphthaleneNaphthalene-2,3-diol92-44-42,3-NAPHTHALENEDIOLDTXSID2043903O9U131030ZCHEBI:38135NSC-8707DTXCID0023903RefChem:81773202-156-72,3-Dihydroxynapthalene

名称をさらに表示

2,3-ジヒドロキシナフタレンナフタレン-2,3-ジオールジヒドロキシナフタレン2,3-ナフタレンジオール2，3ジヒドロキシナフタレン2,3‐ジヒドロキシナフタレン2,3‐ナフタレンジオール2,3-ジヒドロキシナフタレン, 98%2,3-Dihydroxy2,3-DIHYDROXYNAPHTHALENE, SUBL.Naphthalin-2,3-diolDihydroxynaphthaleneNaphthalenediol-(2,3)3-Dihydroxynaphthalene2,3-Dihydroxyphthalene

2,3-Dihydroxy naphthalene2,3-DihydroxynaphthleneNSC 8707MFCD00004073EINECS 202-156-73-hydroxy-2-naphtholBDBM362902,3-DIHYDROXY-NAPHTHALENE

データベース識別子

CAS: 92-44-4
PubChem CID: 7091
DTXSID: DTXSID2043903
ChEMBL: CHEMBL205007
ChEBI: CHEBI:38135
UNII: O9U131030Z
EC Number: 202-156-7
Nikkaji: J30.353D

物性

構造計算による物性

XLogP: 2.5
極性表面積: 40.5 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 140

実験および物理化学的性質

Chemical ClassesOther Classes -> Naphthols

Cosmetics · 2 件

Cosmetic ingredients (2,3-Naphthalenediol) -> CIR (Cosmetic Ingredient Review)

Hair dyeing

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.24

Vapor Pressure0.00000715 [mmHg]

Physical DescriptionWhite powder; [Alfa Aesar MSDS]

物理化学的性質

融点: 161 · 161-165 °C (lit.) 162-164 °C
沸点: 246.06 °C · 246.06°C (rough estimate)
比重(密度): 1.0924 · 1.0924 (rough estimate)
蒸気圧: 0.8 hPa · 0.8 hPa (149 °C)
屈折率: 1.5178 · 1.5178 (estimate)
闪点: 175 °C · 175 °C
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 4 g/リットル · 4g/リットル
外見: 粉
酸解離定数(Pka): 9.1 · 9.10±0.40(Predicted)
色: 白からピンクがかった色からベージュがかった灰色がかった色
PH: 6 · 6 (1g/l, H2O, 20℃)
水溶解度: わずかに溶ける
BRN: 742375 · 742375
Henry's Law Constant: 2 · 2.0×105 mol/(m3Pa) at 25℃, Ebert et al. (2023)
化粧品成分の機能: ヘアカラーリング
InChI: 1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H
InChIKey: JRNGUTKWMSBIBF-UHFFFAOYSA-N
SMILES: Oc1cc2ccccc2cc1O
CAS データベース: 92 · 92-44-4(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,3-Naphthalenediol(92-44-4)
EPAの化学物質情報: 2 · 2,3-Naphthalenediol (92-44-4)

化学的性質 · 1 件

化学的特性Off white to redish white powder. 2,3-Naphthalenediol [92-44-4], mp 161℃, gives a dark blue color with iron(III) chloride; is aminated to 2- amino-3-naphthol at 140℃ and 2,3-naphthalenediamine at 240℃; and couples with diazotized anilines in the 1- or 1,4-positions.

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (16%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 10 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

Chemical: 2,3-Naphthalenediol

2,3-Naphthalenediol: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Chemicals with limited data availability that may be used in hair dyes overseas: Human health tier II assessment

Hazards SummaryIntravenous LD50 (mouse) = 56 mg/kg; [RTECS] An irritant that may cause serious eye injury; Harmful by ingestion; [Alfa Aesar MSDS] See 1-Napththol and 2-Naphthol. See 2,7-Naphthalenediol.

Hazard Classes and CategoriesAcute Tox. 4 (16%)

毒性情報

Toxicity Summary · 2 件

The CIR Expert Panel concludes that the available data are insufficient to support the safety of 2,3-Naphthalenediol as used in cosmetics.

Ingredients for which the data are insufficient and their use in cosmetics is not supported

安全データ

F: 10-23
wgk: 3
tsca: TSCA listed
rtecs: QJ4750000
毒性: LD50 orally in Rabbit: 970 mg/kg
hs_code: 29072900
risk_code: 36/37/38
化審法: (4)-356
hazard_code: Xi
safety_code: 26-37/39
自然発火温度: >330 °C
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Metabolism/Metabolites2,3-Dihydroxynaphthalene has known human metabolites that include 3-Methoxy-2-naphthol.

用途と製造

UsesCIR ingredient: 2,3-Naphthalenediol

Use ClassificationCosmetics -> Hair dyeing

General Manufacturing Information2,3-Naphthalenediol: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用2,3-Dihydroxynaphthalene is used in making dyes, pigments, fluorescent whiteners, tanning agents, antioxidants, and antiseptics.

一般的な説明2,3-Dihydroxynaphthalene is a polyhydroxy phenol. It is an aromatic dihydroxy compound having hydroxyl groups at ortho positions. Its reaction with molybdenum(VI) complexes has been reported. The asymmetric oxidative coupling polymerization of 2,3-dihydroxynaphthalene using the Cu(I)-bisoxazoline complex as catalyst has been reported to afford poly(2,3-dihydroxy-1,4-naphthylene), having a continuous 1,1′-bi-2-naphthol main chain structure. The nitrodisplacement reaction between nitrophthalodinitriles and 2,3-dihydroxynaphthalene has been investigated.