2-Bromopyrimidine (HCID 78345)

名称と識別子

優先名称: 2-Bromopyrimidine
IUPAC: 2-bromopyrimidine
現地名: 2-ブロモピリミジン
英語名: 2-Bromopyrimidine
分子式: C4H3BrN2
分子量: 158.98

名称と別名

2-BromopyrimidinePyrimidine, 2-bromo-EINECS 224-993-7NSC 88935DTXSID9063532RefChem:85904DTXCID1040459224-993-7PGFIHORVILKHIA-UHFFFAOYSA-N4595-60-2bromopyrimidineMFCD00014601

名称をさらに表示

2-ブロモピリミジン2-ブロモピリミジン臭化物2-Bromopyrimide2-BroMpyriMidine2-bromo-pyrimidin2 Bromo pydrimine2-Bromo-1,3-diazine2-Bromopyrimidine >2 - broMine pyriMidine2-Bromopyrimidine,97+%

2-bromo-pyrimidineCHEMBL5414935NSC-889352-bromo pyrimidineNSC88935A1BDM2-Bromopyrimidine, 95%NS3RKG8A3U

データベース識別子

CAS: 4595-60-2
PubChem CID: 78345
DTXSID: DTXSID9063532
ChEMBL: CHEMBL5414935
UNII: NS3RKG8A3U
EC Number: 224-993-7
Nikkaji: J147.989J

物性

構造計算による物性

XLogP: 0.5
極性表面積: 25.8 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 7
形式電荷: 0
複雑度: 51.7

実験および物理化学的性質

SpringerMaterials PropertiesElectric dipole moment

LogP0.5

物理化学的性質

融点: 55 · 55-57 °C (lit.)
沸点: 62 · 62-64°C (1.5 mmHg)
比重(密度): 1.6448 · 1.6448 (rough estimate)
屈折率: 1.526 · 1.5260 (estimate)
闪点: 62 · 62-64°C/1.5mm
貯蔵温度: -20 °C · -20°C
溶解性: DMSO（少量）、メタノール（少量）
酸解離定数(Pka): -1.59 · -1.59±0.13(Predicted)
外見: 結晶性粉末
色: オフホワイト
水溶解度: 水と混和します。
BRN: 605945 · 605945
InChI: 1S/C4H3BrN2/c5-4-6-2-1-3-7-4/h1-3H
InChIKey: PGFIHORVILKHIA-UHFFFAOYSA-N
SMILES: Brc1ncccn1
CAS データベース: 4595 · 4595-60-2(CAS DataBase Reference)
NISTの化学物質情報: 2 · Pyrimidine, 2-bromo-(4595-60-2)
EPAの化学物質情報: 2 · Pyrimidine, 2-bromo- (4595-60-2)

化学的性質

化学的特性Off-white crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 49 reports by companies from 9 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 Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29335990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
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

用途と製造

General Manufacturing InformationPyrimidine, 2-bromo-: INACTIVE

応用分野 · 2 件

使用2-Bromopyrimidine is used in the preparation of 2,7-bis(2-pyrimidyl)-9,9-dihexylfluorene by cross-coupling with 9,9-dihexylfluorene-2,7-diboronic acid. It undergoes microwave-assisted aminocarbonylation at C-2 with palladium and molybdenum hexacarbonyl.

一般的な説明2-Bromopyrimidine undergoes microwave-assisited aminocarbonylation at C-2 with palladium and Mo(CO)6.

調製方法

製造方法The recent synthesis of 2-bromopyrimidine by diazotization of 2-aminopyrimidine in hydrobromic acid has furnished a convenient starting material for other 2-substituted pyrimidines.