DL-2-フェニルプロピオン酸

2-Phenylpropionic acid

HCID 10296CAS 2328-24-7

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C(=O)O)c1ccccc1
InChIKey: YPGCWEMNNLXISK-UHFFFAOYSA-N
分子式: C9H10O2
平均分子量: 150.17 g/mol
単同位体質量: 150.06807956

名称と識別子

優先名称: 2-Phenylpropionic acid
IUPAC: 2-phenylpropanoic acid
現地名: DL-2-フェニルプロピオン酸
英語名: 2-Phenylpropionic acid
分子式: C9H10O2
分子量: 150.17

名称と別名

2-Phenylpropionic acid492-37-52-Phenylpropanoic acidHydratropic acidalpha-Methylphenylacetic acidalpha-Methylbenzeneacetic acidALPHA-PHENYLPROPIONIC ACIDCH15E393A2NSC-42872NSC-245033CHEBI:48526RefChem:89100

名称をさらに表示

DL-2-フェニルプロピオン酸dl-ヒドロアトロパ酸α-メチルベンゼン酢酸α-メチルフェニル酢酸rac-(R*)-2-フェニルプロパン酸ヒドロアトロパ酸rac-(2R*)-2-フェニルプロパン酸rac-(R*)-α-メチルベンゼン酢酸2-フェニルプロパン酸(±)-ヒドロアトロパ酸2-フェニルプロピオン酸rac-(R*)-2-フェニルプロピオン酸rac-(2R*)-2-フェニルプロピオン酸ヒドラトロピン酸DL-2-フェニルプロピオン酸(α-〃)(±)-2-フェニルプロパン酸(±)-2-フェニルプロピオン酸2-Phenylproplonic Acid(±)-α-methylphenylaceticacid(±)-2-Phenylpropionic acid, (±)-Hydratropic aciddl-PPA2-PhenylpropionicRARECHEM AL BO 0089TIMTEC-BB SBB007855

DTXCID20833771alpha-methyl-benzeneacetic acid /OD/ 2-phenylpropionic acid207-752-0DTXSID90880934DL-2-Phenylpropionic Acid(+/-)-2-Phenylpropionic acid(+/-)-2-phenylpropanoic acidBenzeneacetic acid, .alpha.-methyl-

データベース識別子

CAS: 2328-24-7、492-37-5、7782-26-5
PubChem CID: 10296
DTXSID: DTXSID80862027
ChEMBL: CHEMBL370925
ChEBI: CHEBI:48526
UNII: CH15E393A2
EC Number: 207-752-0
Nikkaji: J2.433.032J、J313.188B

物性

構造計算による物性

XLogP: 1.9
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: 11
形式電荷: 0
複雑度: 136

実験および物理化学的性質

Physical DescriptionSolid

Kovats Retention Index1300；1300

物理化学的性質

融点: 5 °C · 5 °C
沸点: 260 · 260-262 °C (lit.)
比重(密度): 1.1 g/mL · 1.1 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.522(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 9.9 g/リットル · 9.9g/リットル
外見: 液体
酸解離定数(Pka): 4.34 · 4.34±0.10(Predicted)
色: 澄んだ淡い黄色～黄色
PH: 3 · 3 (5g/l, H2O, 20℃)
水溶解度: 10 G/L · 10 G/L (20℃)
BRN: 1863558 · 1863558
InChI: 1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
InChIKey: YPGCWEMNNLXISK-UHFFFAOYSA-N
SMILES: CC(C(O)=O)c1ccccc1
LogP: 1.699 · 1.699 (est)
CAS データベース: 492 · 492-37-5(CAS DataBase Reference)
NISTの化学物質情報: Benzeneacetic acid, «alpha»-methyl-(492-37-5)
EPAの化学物質情報: Benzeneacetic acid, .alpha.-methyl- (492-37-5)

化学的性質

化学的特性clear pale yellow to yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (86%): 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 50 reports by companies from 7 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

Regulatory Information · 2 件

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2-Phenylpropionic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (98%)；Eye Irrit. 2A (98%)；STOT SE 3 (86%)

法規制情報

Regulatory Information · 2 件

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2-Phenylpropionic acid: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29163900
risk_code: 36/37/38
化審法: (3)-1751
消防法: 危-4-3-III
hazard_code: Xi,C
safety_code: 26-36-37/39
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

General Manufacturing InformationBenzeneacetic acid, .alpha.-methyl-: INACTIVE

応用分野

解説ヒドロアトロパサン，2-phenylpropionic acid．C9H10O2(150.18)．2-メチルフェニル酢酸ともいう．(±)-ヒドロアトロパ酸はアトロパ酸をナトリウムアマルガムで還元すると得られる．液体．沸点264～265 ℃，160 ℃(3.3 kPa)．水に難溶．水蒸気蒸留できる．光学活性な(＋)-ヒドロアトロパ酸は沸点152 ℃(2.1 kPa)．[α]20D＋9.14°．

使用2-Phenylpropionic acid is used in the preparation of ibuprofen derivatives for their anti-inflammatory activity. Also used in nucleation inhibitors in Dutch resolution of diastereomers.