3-(2-ブロモフェニル)プロピオン酸

3-(2-Bromophenyl)propionic acid

HCID 316010CAS 15115-58-9

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)CCc1ccccc1Br
InChIKey: AOACQJFIGWNQBC-UHFFFAOYSA-N
分子式: C9H9BrO2
平均分子量: 229.07 g/mol
単同位体質量: 227.97859163

名称と識別子

優先名称: 3-(2-Bromophenyl)propionic acid
IUPAC: 3-(2-bromophenyl)propanoic acid
現地名: 3-(2-ブロモフェニル)プロピオン酸
英語名: 3-(2-Bromophenyl)propionic acid
分子式: C9H9BrO2
分子量: 229.07

名称と別名

3-(2-Bromophenyl)propionic acidDTXSID30311434RefChem:490749DTXCID00262560629-087-915115-58-93-(2-bromophenyl)propanoic acidBENZENEPROPANOIC ACID, 2-BROMO-MFCD01310791SCHEMBL7573AB3202CS-W007510

名称をさらに表示

3-(2-ブロモフェニル)プロピオン酸3-(2-ブロモフェニル)プロピオン酸, 96%O-broMophenolpropionic acid2-bromobenzenepropionic acid3-(2-Bromophenyl)propionicaci2-BroMo-benzenepropanoic acidBenzenepropanoic acid,2-broMo-3-(2-Bromophenyl)propionicAcid>3-(2-Bromophenyl)propanoic acid 98%

NSC-2431893-(2-Bromophenyl)propionic acid, 97%3-(2-Bromophenyl)propionicacidBCP22392(r)-2-bromo-3-benzenepropanoic acidNSC243189FT-06020313-(bromophenyl)propionic acid

データベース識別子

CAS: 15115-58-9
PubChem CID: 316010
DTXSID: DTXSID30311434
EC Number: 629-087-9
Nikkaji: J2.537.293J

物性

構造計算による物性

XLogP: 2.4
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: 3
重原子数: 12
形式電荷: 0
複雑度: 159

物理化学的性質

融点: 98 · 98-102 °C (lit.)
沸点: 186 °C/15mmHg · 186°C/15mmHg(lit.)
比重(密度): 1.531 · 1.531±0.06 g/cm3(Predicted)
屈折率: 1.579 · 1.579
闪点: 154 · 154.0±20.9 °C
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 4.6 · 4.60±0.10(Predicted)
色: White to Orange to Green
InChI: InChI=1S/C9H9BrO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey: AOACQJFIGWNQBC-UHFFFAOYSA-N
SMILES: C1(CCC(O)=O)=CC=CC=C1Br
CAS データベース: 15115 · 15115-58-9(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 · 4 件

Warning

H302 (95.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, 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 45 reports by companies from 5 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. 4 (95.6%)

安全データ

wgk: 2
ridadr: 3261
hs_code: 29163990
risk_code: 22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

一般的な説明3-(2-Bromophenyl)propionic acid is an important compound used as a pharmaceutical intermediate. It can be employed in the synthesis of compounds that reverse PD-1 resistance or macrolide compounds (MC4R agonists). The bromine atom and carboxyl group in its structure are key to the compound's high reactivity, facilitating the synthesis of other, more complex active molecules.