5-Bromovanillin (HCID 18099)

名称と識別子

優先名称: 5-Bromovanillin
IUPAC: 3-bromo-4-hydroxy-5-methoxybenzaldehyde
現地名: 5-ブロモバニリン
英語名: 5-Bromovanillin
分子式: C8H7BrO3
分子量: 231.04

名称と別名

5-BROMOVANILLIN2973-76-43-Bromo-4-hydroxy-5-methoxybenzaldehydeBenzaldehyde, 3-bromo-4-hydroxy-5-methoxy-Vanillin, 5-bromo-508WVS56PWNSC-10073NSC-29037DTXSID7022203RefChem:534146DTXCID802203221-016-6

名称をさらに表示

5-ブロモバニリン3-ブロモ-4-ヒドロキシ-5-メトキシベンズアルデヒド5-ブロモ-4-ヒドロキシ-3-メトキシベンズアルデヒド3-メトキシ-4-ヒドロキシ-5-ブロモベンズアルデヒド5-ブロモバニリン臭化物Bromovanillin5-BromovanilinAKOS B0041615-Bromvanillin5-BroMovanilline5-BromovanilllinAKOS BBS-00003240

5-Bromo-4-hydroxy-3-methoxybenzaldehydeMFCD000069403-bromo-4-hydroxy-5-methoxy-benzaldehydeNSC 29037NSC 100733-bromo-5-methoxy-4-hydroxybenzaldehyde5-bromo-vanilline5-Bromovanillin, 97%

データベース識別子

CAS: 2973-76-4
PubChem CID: 18099
DTXSID: DTXSID7022203
ChEMBL: CHEMBL467332
UNII: 508WVS56PW
EC Number: 221-016-6
Nikkaji: J30.765C

物性

構造計算による物性

XLogP: 1.7
極性表面積: 46.5 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: 2
重原子数: 12
形式電荷: 0
複雑度: 162

実験および物理化学的性質

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 164 · 164-166 °C(lit.)
沸点: 289.5 · 289.5±35.0 °C(Predicted)
比重(密度): 1.6494 · 1.6494 (rough estimate)
屈折率: 1.473 · 1.4730 (estimate)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 6.26 · 6.26±0.23(Predicted)
色: ライトベージュ～ライトブラウン
BRN: 2049761 · 2049761
InChI: 1S/C8H7BrO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
InChIKey: KLSHZDPXXKAHIJ-UHFFFAOYSA-N
SMILES: COc1cc(C=O)cc(Br)c1O
CAS データベース: 2973 · 2973-76-4(CAS DataBase Reference)
EPAの化学物質情報: 3 · Benzaldehyde, 3-bromo-4-hydroxy-5-methoxy- (2973-76-4)

化学的性質

化学的特性light brown 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 46 reports by companies from 6 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: 29130000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36/37/39-22-24/25-20/21
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

薬理情報

MeSH Pharmacological Classification · 3 件

Drugs used to prevent SEIZURES or reduce their severity.

Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.

Agents that reduce the frequency or rate of spontaneous or induced mutations independently of the mechanism involved.

用途と製造

General Manufacturing InformationBenzaldehyde, 3-bromo-4-hydroxy-5-methoxy-: INACTIVE

応用分野

用途有機合成原料。

使用5-Bromovanillin was used to enrich the metabolically stable anaerobic cultures to study dechlorination of chlorocatechols. It was also used to prepare 2, 5-dihydroxy-4-methoxy-6-bromobenzaldehyde and 5-bromovanillate.