Grundinformationen
- Standard-SMILES
O=C(O)[C@@H](O)c1ccccc1- InChIKey
IWYDHOAUDWTVEP-ZETCQYMHSA-N- Summenformel
- C8H8O3
- Durchschnittliche Molmasse
- 152,15 g/mol
- Monoisotopische Masse
- 152,04734412
Überblick
(S)-mandelic acid is a (2S)-2-hydroxy monocarboxylic acid and a mandelic acid. It is a conjugate acid of a (S)-mandelate. It is an enantiomer of a (R)-mandelic acid.
Namen und Bezeichner
- Bevorzugter Name
- (S)-mandelic acid
- IUPAC
- (2S)-2-hydroxy-2-phenylacetic acid
- Lokaler Name
- D-2-Hydroxy-2-phenylessigsure
- Englischer Name
- (S)-(+)-Mandelic acid
- Summenformel
- C8H8O3
- Molmasse
- 152.15
Namen und Synonyme
17199-29-0(S)-Mandelic acid(S)-2-Hydroxy-2-phenylacetic acidMandelic acid, (S)-Mandelic acid, L-D-2-Hydroxy-2-phenylacetic acid(S)-alpha-hydroxybenzeneacetic acidL0UMW58G3TCHEBI:32800DTXSID301014792RefChem:906467DTXCID601471549
Weitere Namen anzeigen
L-mandelateMANDELIC ACI(S)-Hydroxyphenylaceticacid(S)-(+)-ALPHA-HYDROXYPHENYLACETIC ACID(2S)-2-Hydroxy-2-phenylacetic Acid (L-Mandelic Acid)(S)-(+)-MandeL
241-240-8(S)-(+)-Mandelic acidL-mandelic acid(2S)-2-hydroxy-2-phenylacetic acidS-(+)-Mandelic acidL-(+)-MANDELIC ACIDMFCD00004495Atomoxetine EP Impurity E
Datenbank-Bezeichner
- CAS
17199-29-0、90-64-2- PubChem CID
- 439616
- DTXSID
DTXSID301014792- ChEMBL
CHEMBL58910- ChEBI
CHEBI:32800- UNII
- L0UMW58G3T
- EC Number
- 241-240-8
- Nikkaji
- J74.069A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,6
- Polarare Oberfläche (TPSA)
- 57,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 138
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Organic Acids
LogP0.62
Solubility181.0 mg/mL
Melting Point120 - 122 °C
Physical Description
Off-white or white powder; [Alfa Aesar MSDS]
Solid
Dissociation Constants3.41 (at 25 °C)
Collision Cross Section130.6 Ų [M-H]-
Physikochemische Eigenschaften
- Schmelzpunkt
- 131 · 131-134 °C(lit.)
- Siedepunkt
- 234.6 °C · 234.6°C (rough estimate)
- Dichte
- 1.341 · 1.3410
- Brechungsindex
- 153.5 ° · 153.5 ° (C=1, H2O)
- Flammpunkt
- 190 °C · >190°C
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- Methanol (Slightly), Water (Sparingly, Heated)
- Aggregatzustand
- Crystalline Powder
- pka
- 3.41 · 3.41±0.25(Predicted)
- Farbe
- White to beige-brown
- PH
- 2.1 · 2.1 (60g/l, H2O, 20℃)
- Wasserlöslichkeit
- 100 g/L · 100 g/L (25 ºC)
- BRN
- 2208678 · 2208678
- Stabilität
- Stable, but light sensitive. Combustible. Incompatible with strong bases, strong oxidizing agents, strong reducing agents.
- InChI
- 1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1
- InChIKey
- IWYDHOAUDWTVEP-ZETCQYMHSA-N
- SMILES
- O[C@H](C(O)=O)c1ccccc1
- LogP
- 0.55 · 0.550 (est)
- CAS Datenbank
- 17199 · 17199-29-0(CAS DataBase Reference)
- NIST chemische Informationen
- Benzeneacetic acid, «alpha»-hydroxy-, (s)-(17199-29-0)
- EPA chemische Informationen
- Benzeneacetic acid, .alpha.-hydroxy-, (.alpha.S)- (17199-29-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 1.5% (3 of 206) of reports.
Danger
H302 (26.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 206 reports by companies from 19 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Benzeneacetic acid, .alpha.-hydroxy-, (S)-
Status: Active Update: 07-06-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/27645
(S)-(+)-Mandelic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant that may cause serious eye injury; May cause liver and kidney injury; [Alfa Aesar MSDS] See Mandelic acid.
Hazard Classes and CategoriesAcute Tox. 4 (26.7%)
Toxikologische Informationen
Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29181980
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25-37/39-26-36
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Dam. 1
Chemie und Industrie
Verwendung und Herstellung
UsesUsed as a urinary antiseptic; [Alfa Aesar MSDS]
General Manufacturing InformationBenzeneacetic acid, .alpha.-hydroxy-, (.alpha.S)-: ACTIVE
Anwendungen
Verwenden(S)-(+)-Mandelic acid is a versatile reagent used in the resolution of racemates and the preparation of amides, Pharmaceutical Intermediates.
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