1,4-Dibromonaphthalene (HCID 66521)

名称と識別子

優先名称: 1,4-Dibromonaphthalene
IUPAC: 1,4-dibromonaphthalene
現地名: 1,4-ジブロモナフタレン
英語名: 1,4-dibromonaphthalene
分子式: C10H6Br2
分子量: 285.96

名称と別名

1,4-DibromonaphthaleneNaphthalene, 1,4-dibromo-EINECS 201-484-8DTXSID6058893RefChem:73214DTXCID1048332201-484-8IBGUDZMIAZLJNY-UHFFFAOYSA-NInChI=1/C10H6Br2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-683-53-4MFCD000418231,4-dibromonapthalene

名称をさらに表示

1,4-ジブロモナフタレン1,4‐ジブロモナフタレン1,4-DBNSKL2521,4-DibromonaphthaL1,4-DIBROMONAPHTHALEGlycerol Impurity 58,4-dibromonaphthalene1,4-dibromonaphthylene

SCHEMBL198796CS-M3249CCG-40615SY001779SR-01000630744-11,4-dibromo-naphthalen1.4-dibromonaphthalene64FQP84RSZ

データベース識別子

CAS: 83-53-4
PubChem CID: 66521
DTXSID: DTXSID6058893
UNII: 64FQP84RSZ
EC Number: 201-484-8
Nikkaji: J32.572D

物性

構造計算による物性

XLogP: 4.8
極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 0
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

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

物理化学的性質

融点: 80 · 80-82 °C
沸点: 288.1 °C · 288.1°C (rough estimate)
比重(密度): 1.8199 · 1.8199 (estimate)
蒸気圧: 0 · 0-93.326Pa at 25℃
屈折率: 1.6 · 1.6000 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム、DMSO（微量）、メタノール（微量）
外見: 結晶性粉末または結晶
色: ホワイトからライトベージュ
水溶解度: 347.9 ug/L · 347.9ug/L(25℃)
Henry's Law Constant: 5.8 · 5.8×10-2 mol/(m3Pa) at 25℃, Ebert et al. (2023)
InChI: InChI=1S/C10H6Br2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
InChIKey: IBGUDZMIAZLJNY-UHFFFAOYSA-N
SMILES: C1(Br)=C2C(C=CC=C2)=C(Br)C=C1
LogP: 4.95 · 4.95-5.02
CAS データベース: 83 · 83-53-4(CAS DataBase Reference)
EPAの化学物質情報: 1 · Naphthalene, 1,4-dibromo- (83-53-4)

化学的性質

化学的特性light orange-beige fine crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (69.2%): 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 13 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 02-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27156

Hazard Classes and CategoriesSkin Irrit. 2 (69.2%)

安全データ

tsca: TSCA listed
hs_code: 29039990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-26
hazard_class: IRRITANT

化学と産業

用途と製造

General Manufacturing InformationNaphthalene, 1,4-dibromo-: ACTIVE

応用分野

使用1,4-Dibromonaphthalene is used in the annelation of PAHs. Also used in the synthesis of novel, orally active dual NK1/NK2 antagonists.

調製方法 · 1 件

製造方法An environment-friendly method was developed to synthesize 1,4-dibromonaphthalene (1,4-DBN) using 1,3-dialkylimidazolium and pyridinium ionic liquids as catalysts, over which the yields of 1,4-DBN were obtained as high as 100%.An environment-friendly method for synthesis of 1,4-dibromo-naphthalene in aqueous solution of ionic liquids