2-(4-Tolyl)propanoic acid (HCID 150866)

名称と識別子

優先名称: 2-(4-Tolyl)propanoic acid
IUPAC: 2-(4-methylphenyl)propanoic acid
現地名: 2-(P-トリル)プロピオン酸
英語名: 2-(4-Methylphenyl)propanoic acid
分子式: C10H12O2
分子量: 164.2

名称と別名

938-94-32-(p-Tolyl)propanoic acid2-(4-methylphenyl)propionic acid2-(4-Tolyl)propanoic acidalpha,4-Dimethylbenzeneacetic acid1635C8OCXWBenzeneacetic acid, alpha,4-dimethyl-RefChem:844992-(4-Methylphenyl)propanoic acid2-(P-TOLYL)PROPIONIC ACIDIbuprofen EP Impurity Dp-Methylhydratropic Acid

名称をさらに表示

2-(P-トリル)プロピオン酸(2R)-2-(4-メチルフェニル)プロパン酸2-(4-メチルフェニル)プロパン酸Α,4-ジメチルフェニル酢酸2-p-Tolylpropanoic acidIbuprofen-32-(4-MethyL5932B+5242:5246IBUPROFEN IMP D2-(4-Methylphenyl)prIBUPROFEN IMPURITY D

MFCD01111378CHEMBL1902752-(4'-Methylphenyl)propionic acidPropanoic acid, 2-(4-methylphenyl)(2RS)-2-(4-Methylphenyl)propanoic Acid(+/-)-2-(P-METHYLPHENYL)PROPIONIC ACID2-(p-Methylphenyl)propionic Acid2-p-Tolylpropionic Acid

データベース識別子

CAS: 938-94-3
PubChem CID: 150866
DTXSID: DTXSID50917912
ChEMBL: CHEMBL190275
UNII: 1635C8OCXW
EC Number: 627-324-0
Nikkaji: J546.092A

物性

構造計算による物性

XLogP: 2.3
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: 2
重原子数: 12
形式電荷: 0
複雑度: 157

実験および物理化学的性質

Kovats Retention Index1386；1386

物理化学的性質

融点: 37 · 37-42 °C(lit.)
沸点: 231.67 °C · 231.67°C (rough estimate)
比重(密度): 1.0041 · 1.0041 (rough estimate)
屈折率: 1.518 · 1.518-1.52
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 4.44 · 4.44±0.10(Predicted)
色: 白からオフホワイトへ
BRN: 2251315 · 2251315
InChI: InChI=1S/C10H12O2/c1-7-3-5-9(6-4-7)8(2)10(11)12/h3-6,8H,1-2H3,(H,11,12)
InChIKey: KDYOFXPLHVSIHS-UHFFFAOYSA-N
SMILES: C(C1C=CC(C)=CC=1)(C)C(=O)O
CAS データベース: 938 · 938-94-3(CAS DataBase Reference)

化学的性質

化学的特性clear yellow liquid after melting

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.2%): 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 42 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 (97.6%)；Eye Irrit. 2A (97.6%)；STOT SE 3 (95.2%)

安全データ

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
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

応用分野 · 2 件

使用2-(p-Tolyl)propionic acid is an impurity of Ibuprofen (I140000). Ibuprofen impurity D.

一般的な説明α,4-Dimethylphenylacetic acid is also referred to as 2-(4-methylphenyl)propanoic acid. It is an alkaline decomposition product of azalomycin-B, a macrolide antibiotic produced by Streptomyces hygroscopicus var. azalomyceticus. The reaction of pinonic acid with bromine in water affords 2-(4-methylphenyl)propanoic acid.