4-ブロモ-3-メチル安息香酸

4-Bromo-3-methylbenzoic acid

HCID 82131CAS 7697-28-1

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cc(C(=O)O)ccc1Br
InChIKey: KWVXDZLVCISXIB-UHFFFAOYSA-N
分子式: C8H7BrO2
平均分子量: 215.04 g/mol
単同位体質量: 213.96294156

名称と識別子

優先名称: 4-Bromo-3-methylbenzoic acid
IUPAC: 4-bromo-3-methylbenzoic acid
現地名: 4-ブロモ-3-メチル安息香酸
英語名: 4-Bromo-3-methylbenzoic acid
分子式: C8H7BrO2
分子量: 215.04

名称と別名

4-Bromo-3-methylbenzoic acid7697-28-1EINECS 231-713-7DTXSID20227752RefChem:98131DTXCID70150243231-713-74-Bromo-m-toluic Acid4-Bromo-3-methyl-benzoic acidBENZOIC ACID, 4-BROMO-3-METHYL-3-METHYL-4-BROMOBENZOIC ACIDMFCD00039526

名称をさらに表示

4-ブロモ-3-メチル安息香酸3-メチル-4-ブロモ安息香酸4-ブロモ-3-メチル安息香酸臭化物4‐ブロモ‐3‐メチル安息香酸Fluralaner-0174-Bromo-3-methylRARECHEM AL BO 12934-Bromo-3-methylbenzFluralaner Impurity 374-Bromo-3-methylbenzoicaci

4-Bromo-3-methyl benzoic acidB77W8W6R4Q4bromo-3-methylbenzoic acidUNII-B77W8W6R4Q4-bromo-5-methylbenzoic acidSCHEMBL141936STR06302SBB063174

データベース識別子

CAS: 7697-28-1
PubChem CID: 82131
DTXSID: DTXSID20227752
UNII: B77W8W6R4Q
EC Number: 231-713-7
Nikkaji: J266.743F

物性

構造計算による物性

XLogP: 3.1
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: 212 · 212-216 °C(lit.)
沸点: 311.4 · 311.4±30.0 °C(Predicted)
比重(密度): 1.599 · 1.599±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 4.04 · 4.04±0.10(Predicted)
外見: 粉
色: 黄色からオレンジ、黄褐色
BRN: 2356649 · 2356649
InChI: InChI=1S/C8H7BrO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey: KWVXDZLVCISXIB-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Br)C(C)=C1
CAS データベース: 7697 · 7697-28-1(CAS DataBase Reference)

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 77 reports by companies from 10 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
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用4-Bromo-3-methylbenzoic acid serves as a precursor for synthesizing derivatives of 1-isopropyl-3-acyl-5-methyl-benzimidazol-one, which exhibit antifungal activity against B. cinerea [4]. The compound undergoes esterification when refluxed with methanol and concentrated sulfuric acid [5].