2-ブロモ-3-ニトロフェノール臭化物

2-Bromo-3-nitrophenol

HCID 8167254CAS 101935-40-4

部分構造検索類似構造を探す

基本情報

標準SMILES: O=[N+]([O-])c1cccc(O)c1Br
InChIKey: HRVRWIBVVHOHNN-UHFFFAOYSA-N
分子式: C6H4BrNO3
平均分子量: 218 g/mol
単同位体質量: 216.93746

名称と識別子

優先名称: 2-Bromo-3-nitrophenol
IUPAC: 2-bromo-3-nitrophenol
現地名: 2-ブロモ-3-ニトロフェノール臭化物
英語名: 2-Bromo-3-nitrophenol
分子式: C6H4BrNO3
分子量: 218

名称と別名

2-bromo-3-nitrophenol101935-40-4DTXSID00429111RefChem:257099DTXCID00379945806-650-9Phenol, 2-bromo-3-nitro-2-bromo-3-nitro-PhenolMFCD087045552-bromo-3 nitrophenolSCHEMBL970971CL9192

名称をさらに表示

2-ブロモ-3-ニトロフェノール臭化物2-ブロモ-3-ニトロフェノール2-BroMo-3-nitropheno2-Bromo-3-nitrophenol 97+%2-Bromo-3-nitrophenol, 95% (Custom work)(S)-1-phenyl-2-methoxyethylamine hydrochloride

AKOS015856265CS-W005430Phenol,2-bromo-3-nitro-2-bromanyl-3-nitro-phenol2F4Q3VXG3PSBB063814MB06573AC-22664

データベース識別子

CAS: 101935-40-4
PubChem CID: 8167254
DTXSID: DTXSID00429111
UNII: 2F4Q3VXG3P
EC Number: 806-650-9
Nikkaji: J1.091.384E

物性

構造計算による物性

XLogP: 2.1
極性表面積: 66.1 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 158

物理化学的性質

融点: 147.5 °C · 147.5°C
沸点: 248 °C · 248°C
比重(密度): 1.881 · 1.881
屈折率: 1.609 · 1.6090 (estimate)
闪点: 104 °C · 104°C
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: powder
酸解離定数(Pka): 7.39 · 7.39±0.25(Predicted)
色: Beige/brown
InChI: InChI=1S/C6H4BrNO3/c7-6-4(8(10)11)2-1-3-5(6)9/h1-3,9H
InChIKey: HRVRWIBVVHOHNN-UHFFFAOYSA-N
SMILES: C1(O)=CC=CC([N+]([O-])=O)=C1Br

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

安全データ

hs_code: 2908990000

化学と産業

応用分野

使用In laboratory research and chemical synthesis, 2-bromo-3-nitrophenol is mainly used as a multifunctional organic synthesis intermediate and chiral structural unit.