3-Bromoanisole (HCID 16971)

名称と識別子

優先名称: 3-Bromoanisole
IUPAC: 1-bromo-3-methoxybenzene
現地名: 3-ブロモアニソール
英語名: 3-Bromoanisole
分子式: C7H7BrO
分子量: 187.03

名称と別名

3-Bromoanisole2398-37-01-BROMO-3-METHOXYBENZENEm-Bromoanisole3-MethoxybromobenzeneBenzene, 1-bromo-3-methoxy-m-BromomethoxybenzeneAnisole, m-bromo-m-Methoxybromobenzene3-Methoxy-1-bromobenzenem-Bromophenyl methyl etherDTXSID4044618

名称をさらに表示

3-ブロモアニソール3ブロモアニソ-ルM-ブロモアニソール1-ブロモ-3-メトキシベンゼンM‐ブロモアニソールm-ブロモアニソ-ル1-メトキシ-3-ブロモベンゼン3-ブロモ-1-メトキシベンゼン3-メトキシフェニルブロミドm-メトキシ-1-ブロモベンゼン3-メトキシ-1-ブロモベンゼンメチル(3-ブロモフェニル)エーテルMETA BROMO ANISOLE3-Methoxyphenyl bromideM-Bro3-BROMO ANISOL5-bromoanisole

NSC 822937ZO6TY38WYNSC-82293EINECS 219-264-5DTXCID2024618mBromoanisoleAnisole, mbromomBromomethoxybenzene

データベース識別子

CAS: 2398-37-0
PubChem CID: 16971
DTXSID: DTXSID4044618
ChEMBL: CHEMBL3182998
UNII: 7ZO6TY38WY
EC Number: 219-264-5
Nikkaji: J12.874K

物性

構造計算による物性

XLogP: 3
極性表面積: 9.2 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 85

実験および物理化学的性質

Density1.49 @25 °C

Boiling Point211 °C @760 [mm Hg]

Vapor Pressure0.28 [mmHg]

Physical DescriptionClear light yellow liquid; [Sigma-Aldrich MSDS]

Kovats Retention Index1100；1149

物理化学的性質

融点: 2 °C · 2 °C
沸点: 210 · 210-211 °C(lit.)
比重(密度): 1.49 g/mL · 1.490 g/mL at 20 °C
蒸気圧: 38.39 Pa · 38.39Pa at 25℃
屈折率: 20 · n20/D 1.563(lit.)
闪点: 200 °F · 200 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO（少量）、メタノール（少量）
外見: 液体
比重: 1.477 · 1.477
色: 無色透明～やや黄褐色
PH: 5.5 · 5.5 (H2O, 20℃)
水溶解度: メタノール、ベンゼン、ヘキサン、トルエン、およびジクロロメタンに混和します。水にほとんど溶けない。
BRN: 1524687 · 1524687
Henry's Law Constant: 7.2 · 7.2×10-3 mol/(m3Pa) at 25℃, Pfeifer et al. (2001)
安定性: 安定。可燃性。強酸化剤、強酸還元剤とは相容れない。
InChI: 1S/C7H7BrO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
InChIKey: PLDWAJLZAAHOGG-UHFFFAOYSA-N
SMILES: COc1cccc(Br)c1
LogP: 3.03 · 3.03
CAS データベース: 2398 · 2398-37-0(CAS DataBase Reference)
NISTの化学物質情報: 1 · Benzene, 1-bromo-3-methoxy-(2398-37-0)
EPAの化学物質情報: m-Bromoanisole (2398-37-0)

化学的性質 · 1 件

化学的特性3-Bromoanisole, also known as m-Bromoanisole, is a clear colorless to pale yellow oily liquid. The boiling point is 210-211°C (100kPa), 105°C (2.13kPa), the relative density is 1.477, the refractive index is 1.5635, and the flash point is 93°C. It is soluble in alcohol, ether, benzene, and carbon disulfide, but insoluble in water. It is commonly used as a raw material for organic synthesis.

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 9.4% (5 of 53) of reports.

Warning

H315 (26.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (26.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (11.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H412 (83%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P271, P273, 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 53 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 5 of 53 reports by companies.；There are 8 notifications provided by 48 of 53 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 25-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19332；Status: Active Update: 13-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23148

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

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS] See Anisole. See 4-Bromoanisole.

Hazard Classes and CategoriesSkin Irrit. 2 (26.4%)；Eye Irrit. 2A (26.4%)；STOT SE 3 (11.3%)；Aquatic Chronic 3 (83%)

安全と保護具

Protective Action Criteria (PAC) · 3 件

12 [mg/m3]

130 [mg/m3]

790 [mg/m3]

法規制情報

Regulatory Information · 2 件

Status: Active Update: 25-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19332；Status: Active Update: 13-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23148

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

安全データ

F: 8
wgk: 3
tsca: TSCA listed
hs_code: 29093038
消防法: 危-4-3-III
hazard_code: Xi
hazard_note: Irritant
safety_code: 23-24/25
Hazard Classifications: Aquatic Chronic 3
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationBenzene, 1-bromo-3-methoxy-: ACTIVE

応用分野

使用3-Bromoanisole used in chemical reaction as intermediates to obtain target materials such as dyes, pharmaceuticals, perfumes, photoinitiators and agrochemicals.

調製方法 · 1 件

製造方法3-Bromoanisole is synthesized through a reaction between m-bromophenol and dimethyl sulfate. The synthesis method involves the following steps:Dissolve m-bromophenol in a sodium hydroxide solution.Slowly add dimethyl sulfate dropwise to the solution while stirring.Heat the mixture and allow it to react for 1 hour.Cool the reaction mixture to separate the colorless oil formed.Extract the water layer with ether.Dry the ether extract and then distill it to recover the ether.Distill the residue obtained after recovering the ether, along with the colorless oil, under reduced pressure.This distillation process results in the production of m-bromoanisole as the final product.The overall yield of m-bromoanisole achieved through this process is 90%.

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

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科瑞迪化学400-821-5857 021-64326257 · [email protected]

3-ブロモアニソール

基本情報