2-ブロモ-4-メチル安息香酸

2-Bromo-4-methylbenzoic acid

HCID 226292

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基本情報

CAS: 7697-27-0
標準SMILES: Cc1ccc(C(=O)O)c(Br)c1
InChIKey: ZZYYOHPHSYCHQG-UHFFFAOYSA-N
分子式: C8H7BrO2
平均分子量: 215.04 g/mol
単同位体質量: 213.96294

名称と識別子

優先名称: 2-Bromo-4-methylbenzoic acid
IUPAC: 2-bromo-4-methylbenzoic acid
現地名: 2-ブロモ-4-メチル安息香酸
英語名: 2-Bromo-4-methylbenzoic acid
分子式: C8H7BrO2
分子量: 215.04

名称と別名

2-Bromo-4-methylbenzoic acid7697-27-0DTXSID90280374RefChem:85737DTXCID90231528630-124-62-bromo-4-methyl-benzoic acidMFCD00045797Benzoic acid, 2-bromo-4-methyl-2-Bromo-4-methylbenzoicAcidNSC166292-BROMO-4-METHYL BENZOIC ACID

名称をさらに表示

2-ブロモ-4-メチル安息香酸2-ブロモ-p-トルイル酸2-ブロモ-4-メチル安息香酸, 97%RARECHEM AL BE 09162-Bromo-p-toluic Acid3-Bromo-4-carboxytoluene4-METHYL-2-BROMOBENZOIC ACID2-Bromo-4-methylbenzoic Acid >2-Bromo-4-methylbenzoic acid 97%2-BroMo-4-Methylbenzoic Acid, 97+%2- Bromo 4- Methyl Benzoic Acid - BMBA

SCHEMBL211284SCHEMBL29775265CL8026NSC 16629NSC-16629SBB0176162-Bromo-4-methylbenzoic acid, 97%AKOS005258982

データベース識別子

CAS: 7697-27-0
PubChem CID: 226292
DTXSID: DTXSID90280374
EC Number: 630-124-6
Nikkaji: J916.425A

物性

構造計算による物性

XLogP: 3.5
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 158

物理化学的性質

融点: 143 · 143-147 °C (lit.)
沸点: 320.5 · 320.5±30.0 °C(Predicted)
比重(密度): 1.599 · 1.599±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 3.02 · 3.02±0.10(Predicted)
色: White to Almost white
InChI: 1S/C8H7BrO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
InChIKey: ZZYYOHPHSYCHQG-UHFFFAOYSA-N
SMILES: Cc1ccc(C(O)=O)c(Br)c1
CAS データベース: 7697 · 7697-27-0(CAS DataBase Reference)

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 6 reports by companies from 5 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 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (66.7%)

安全データ

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用2-Bromo-4-methylbenzoic acid may be used to synthesize:4′-hydroxy-5:6′-dimethyldibenzo-α-pyrone2-bromo-4-methylbenzophenone7-hydroxy-5′-methyl-6-n-hexyl-3:4-benzocoumarin2-(trimethylsilyl)ethyl 2-bromo-4-methylbenzoate

一般的な説明2-Bromo-4-methylbenzoic acid can be prepared from 2-bromo-4-methylbenzonitrile via hydrolysis.