1,2,3-トリメトキシ-5-ブロモベンゼン

5-Bromo-1,2,3-trimethoxybenzene

HCID 75885

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2675-79-8
標準SMILES: COc1cc(Br)cc(OC)c1OC
InChIKey: XAOOZMATJDXDQJ-UHFFFAOYSA-N
分子式: C9H11BrO3
平均分子量: 247.09 g/mol
単同位体質量: 245.98916

名称と識別子

優先名称: 5-Bromo-1,2,3-trimethoxybenzene
IUPAC: 5-bromo-1,2,3-trimethoxybenzene
現地名: 1,2,3-トリメトキシ-5-ブロモベンゼン
英語名: 1-Bromo-3,4,5-trimethoxybenzene
分子式: C9H11BrO3
分子量: 247.09

名称と別名

1-Bromo-3,4,5-trimethoxybenzene2675-79-85-Bromo-1,2,3-trimethoxybenzeneEINECS 220-223-9DTXSID90181256RefChem:532664DTXCID00103747220-223-93,4,5-TrimethoxybromobenzeneBenzene, 5-bromo-1,2,3-trimethoxy-MFCD000171695-bromo-1,2,3-trimethoxy-benzene

名称をさらに表示

1,2,3-トリメトキシ-5-ブロモベンゼン5-ブロモ-1,2,3-トリメトキシベンゼン3,4,5-トリメトキシフェニルブロミド1-ブロモ-3,4,5-トリメトキシベンゼン5-ブロモ-1,2,3-トリメトキシベンゼン臭化物BROMOTRIMETHOXYBENZENE3,4,5-Trimethoxybromoben3,4,5-rimethoxyboromobenzene3,4,5-Trimethoxyphenyl bromide3,4,5-triemethoxyphenylbromide5-Bromopyrogallol trimethyl ether

5JG6HF8BMB3,4,5-TrimethoxybrombenzeneSCHEMBL4297563,4,5-trimethoxyphenylbromide3,4,5-trimethoxy-bromobenzeneSCHEMBL289424831,2,3-trimethoxy-5-bromobenzene3,4,5-Trimethoxy-1-bromobenzene

データベース識別子

CAS: 2675-79-8
PubChem CID: 75885
DTXSID: DTXSID90181256
UNII: 5JG6HF8BMB
EC Number: 220-223-9
Nikkaji: J192.188F

物性

構造計算による物性

XLogP: 2.1
極性表面積: 27.7 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 140

物理化学的性質

融点: 78 · 78-82 °C(lit.)
沸点: 273 °C/747mmHg · 273°C/747mmHg(lit.)
比重(密度): 1.5463 · 1.5463 (rough estimate)
屈折率: 1.473 · 1.4730 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
色: White to Light yellow to Light orange
水溶解度: 水に不溶。
InChI: InChI=1S/C9H11BrO3/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5H,1-3H3
InChIKey: XAOOZMATJDXDQJ-UHFFFAOYSA-N
SMILES: C1(OC)=CC(Br)=CC(OC)=C1OC
CAS データベース: 2675 · 2675-79-8(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (13.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (86.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (13.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (11.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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

Hazard Classes and CategoriesSkin Irrit. 2 (13.3%)；Skin Sens. 1 (86.7%)；Eye Irrit. 2 (13.3%)；STOT SE 3 (11.1%)

安全データ

wgk: 3
hs_code: 2909309090
risk_code: 43
hazard_code: Xi
hazard_note: Irritant
safety_code: 22-36/37
Hazard Classifications: Skin Sens. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用5-Bromo-1,2,3-trimethoxybenzene is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.