2,3-Dihydroxynaphthalene (HCID 7091)

개요

Naphthalene-2,3-diol is a naphthalenediol.

이름 및 식별자

우선 이름: 2,3-Dihydroxynaphthalene
IUPAC: naphthalene-2,3-diol
현지명: 2,3-다이하이드록시나프탈렌
영어명: 2,3-Dihydroxynaphthalene
분자식: C10H8O2
분자량: 160.17

이름 및 동의어

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

이름 더 보기

2,3-다이하이드록시나프탈렌2,3-나프탈렌다이올2,3-디하이드록시나프탈렌2,3-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 40.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 140

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Naphthols

Cosmetics · 2건

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]

물리화학적 성질

녹는점: 161 · 161-165 °C (lit.) 162-164 °C
끓는 점: 246.06 °C · 246.06°C (rough estimate)
밀도: 1.0924 · 1.0924 (rough estimate)
증기압: 0.8 hPa · 0.8 hPa (149 °C)
굴절률: 1.5178 · 1.5178 (estimate)
인화점: 175 °C · 175 °C
저장 조건: 30 °C · Store below +30°C.
용해도: 4 g/L · 4g/L
물리적 상태: 가루
산도 계수 (pKa): 9.1 · 9.10±0.40(Predicted)
색상: 흰색에서 분홍빛이 도는 베이지색 회색까지
수소이온지수(pH): 6 · 6 (1g/l, H2O, 20℃)
수용성: 약간 용해됨
BRN: 742375 · 742375
Henry's Law Constant: 2 · 2.0×105 mol/(m3Pa) at 25℃, Ebert et al. (2023)
화장품 원료 기능: 머리 염색
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
NIST: 2 · 2,3-Naphthalenediol(92-44-4)
EPA: 2 · 2,3-Naphthalenediol (92-44-4)

화학적 성질 · 1건

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.

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 2건

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%)

독성 정보

Toxicity Summary · 2건

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

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: QJ4750000
독성: LD50 orally in Rabbit: 970 mg/kg
HS 번호: 29072900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
기존화학 물질: 2004-3-2637
F 고인화성물질: 10-23
자연 발화 온도: >330 °C
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

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

용도 및 제조

UsesCIR ingredient: 2,3-Naphthalenediol

Use ClassificationCosmetics -> Hair dyeing

General Manufacturing Information2,3-Naphthalenediol: ACTIVE

응용 분야 · 2건

용도2,3-Dihydroxynaphthalene is used in making dyes, pigments, fluorescent whiteners, tanning agents, antioxidants, and antiseptics.

일반 설명2,3-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.