Grundinformationen
- Standard-SMILES
CC(C(=O)O)c1ccccc1- InChIKey
YPGCWEMNNLXISK-UHFFFAOYSA-N- Summenformel
- C9H10O2
- Durchschnittliche Molmasse
- 150,17 g/mol
- Monoisotopische Masse
- 150,06807956
Namen und Bezeichner
- Bevorzugter Name
- 2-Phenylpropionic acid
- IUPAC
- 2-phenylpropanoic acid
- Lokaler Name
- Hydratropasaeure
- Englischer Name
- 2-Phenylpropionic acid
- Summenformel
- C9H10O2
- Molmasse
- 150.17
Namen und Synonyme
2-Phenylpropionic acid492-37-52-Phenylpropanoic acidHydratropic acidalpha-Methylphenylacetic acidalpha-Methylbenzeneacetic acidALPHA-PHENYLPROPIONIC ACIDCH15E393A2NSC-42872NSC-245033CHEBI:48526RefChem:89100
Weitere Namen anzeigen
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-
Datenbank-Bezeichner
- 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
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,9
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 136
Experimentelle und physikochemische Eigenschaften
Physical DescriptionSolid
Kovats Retention Index1300；1300
Physikochemische Eigenschaften
- Schmelzpunkt
- 5 °C · 5 °C
- Siedepunkt
- 260 · 260-262 °C (lit.)
- Dichte
- 1.1 g/mL · 1.1 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.522(lit.)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- 9.9 g/l · 9.9g/l
- Aggregatzustand
- Liquid
- pka
- 4.34 · 4.34±0.10(Predicted)
- Farbe
- Clear pale yellow to yellow
- PH
- 3 · 3 (5g/l, H2O, 20℃)
- Wasserlöslichkeit
- 10 g/L · 10 g/L (20 ºC)
- 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 Datenbank
- 492 · 492-37-5(CAS DataBase Reference)
- NIST chemische Informationen
- Benzeneacetic acid, «alpha»-methyl-(492-37-5)
- EPA chemische Informationen
- Benzeneacetic acid, .alpha.-methyl- (492-37-5)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
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.
Gefahrenhinweise
Regulatory Information
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%)
Regulatorische Informationen
Regulatory Information
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
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163900
- risk_code
- 36/37/38
- hazard_code
- Xi,C
- safety_code
- 26-36-37/39
- Speicherklasse
- 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsMembrane
Verwendung und Herstellung
General Manufacturing InformationBenzeneacetic acid, .alpha.-methyl-: INACTIVE
Anwendungen
Verwenden2-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.
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Ergänzende Hinweise
DefinitionChEBI: A 2-arylpropionic acid carrying a phenyl group at position 2. It is a metabolite of alpha-methylstyrene (AMS), a volatile hydrocarbon.
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