3-ブロモ-4-メチル安息香酸

3-Bromo-4-methylbenzoic acid

HCID 82130

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 7697-26-9
標準SMILES: Cc1ccc(C(=O)O)cc1Br
InChIKey: ZFJOMUKPDWNRFI-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: 3-Bromo-4-methylbenzoic acid
IUPAC: 3-bromo-4-methylbenzoic acid
現地名: 3-ブロモ-4-メチル安息香酸
英語名: 3-Bromo-4-methylbenzoic acid
分子式: C8H7BrO2
分子量: 215.04

名称と別名

3-Bromo-4-methylbenzoic acid7697-26-93-Bromo-p-toluic AcidR2RQS96EGBEINECS 231-712-1NSC-243715DTXSID60227751P-TOLUIC ACID, 3-BROMO-NSC 243715RefChem:93179DTXCID10150242ZFJOMUKPDWNRFI-UHFFFAOYSA-N

名称をさらに表示

3-ブロモ-4-メチル安息香酸3‐ブロモ‐4‐メチル安息香酸QVR CE D1AKOS BBB/2193-Bromo-4-methyL3-Bromo-4-methylbenz3-broMo-4-Methyl benzoate-Bromo-4-methylbenzoic acid4-methyl-3-bromobenzoic acid

3-Bromo-4-methylbenzoicacidBenzoic acid, 3-bromo-4-methyl-3-Bromo-4-Methyl-Benzoic AcidMFCD00002488bromo-p-toluic acidNSC243715bromo-para-toluic acidUNII-R2RQS96EGB

データベース識別子

CAS: 7697-26-9
PubChem CID: 82130
DTXSID: DTXSID60227751
UNII: R2RQS96EGB
EC Number: 231-712-1
Nikkaji: J266.742H

物性

構造計算による物性

XLogP: 2.5
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: 200 · 200-202 °C (lit.) 200-204 °C
沸点: 329.8 · 329.8±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): 3.98 · 3.98±0.10(Predicted)
外見: powder to crystal
色: White to Light yellow to Light orange
水溶解度: メタノールに可溶。水に不溶。
BRN: 1936510 · 1936510
InChI: 1S/C8H7BrO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey: ZFJOMUKPDWNRFI-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1Br)C(O)=O
CAS データベース: 7697 · 7697-26-9(CAS DataBase Reference)

化学的性質

化学的特性White to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (85.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 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 CategoriesAcute Tox. 3 (85.1%)

安全データ

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29163990
risk_code: 22-36/37/38-37/38-36
hazard_code: Xn,Xi
safety_code: 26-37
hazard_class: IRRITANT
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用3-Bromo-4-methylbenzoic acid has been used in the synthesis of biphenyl amides, 2-benzazepine-4-acetic acid derivative, as an analog of the potent, nonpeptide GPIIb/IIIa antagonist, O-spiro C-aryl glucosides. It is also used as catalytic agent and petrochemical additive.