(3S)-3-phenylbutanoic acid

(S)-3-Phenylbutanoic acid · (2S)-2-Methyl-3-phenylpropanoic acid · (S)-3-Phenylbutyric acid · (3S)-3-Phenylbutyric acid · (3S)-3-Phenylbutanoic acid · (S)-3-Phenylisobutyric acid · (s)-β-methylhydrocinnamic acid · [S,(+)]-2-Benzylpropionic acid

https://huagongshe.com/de/chemical/852991

Molekülstruktur von (3S)-3-phenylbutanoic acid

Identifikatoren & physikalische Daten

CAS No.	772-15-6
Summenformel	C10H12O2
Durchschnittliche Molmasse	164,2 g/mol
Monoisotopische Masse	164,08372962 g/mol
SMILES	C[C@@H](CC(=O)O)c1ccccc1
InChIKey	ZZEWMYILWXCRHZ-QMMMGPOBSA-N
PubChem CID	852991
EC No.	973-450-7
DTXSID	DTXSID60357380

Chemische & physikalische Eigenschaften

XLogP	2,2
Polarare Oberfläche (TPSA)	37,3
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	3
Schwere Atome	12
Formalladung	0
Komplexität	148
Siedepunkt	94-95 °C0.3 mm Hg(lit.)
Dichte	1.069 g/mL at 20 °C(lit.)
Brechungsindex	n20/D 1.518
pKa (Säurekonstante)	4.67±0.10(Predicted)
Aggregatzustand	liquid
InChI	1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1
InChIKey	ZZEWMYILWXCRHZ-QMMMGPOBSA-N
SMILES	C[C@@H](CC(O)=O)c1ccccc1

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (100%): 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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard Classes and Categories	Acute Tox. 4 (100%)
Wassergefährdungsklasse (WGK)	3
Sicherheitshinweise (S)	23-24/25
Lagerklasse	10 - Combustible liquids

Anwendungen & Verwendung

Verwenden

(S)-3-Phenylbutyric Acid is used as a sole carbon and energy source in the isolation of Rhodococcus rhodochrous PB1 from compost soil.Also, it is used in the design and synthesis of 2-Acylaminopyridin-4-ylimidazoles as p38 MAP kinase inhibitors in the treatment of many inflammatory disorders.