2-Phenylmilchsure

Atrolactic acid

HCID 1303CAS 4607-38-9

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Grundinformationen

Standard-SMILES: CC(O)(C(=O)O)c1ccccc1
InChIKey: NWCHELUCVWSRRS-UHFFFAOYSA-N
Summenformel: C9H10O3
Durchschnittliche Molmasse: 166,17 g/mol
Monoisotopische Masse: 166,06299418

Namen und Bezeichner

Bevorzugter Name: Atrolactic acid
IUPAC: 2-hydroxy-2-phenylpropanoic acid
Lokaler Name: 2-Phenylmilchsure
Englischer Name: 2-(2-Hydroxyphenyl)propionic acid
Summenformel: C9H10O3
Molmasse: 166.18

Namen und Synonyme

2-Hydroxy-2-phenylpropanoic acidAtrolactic acid515-30-02-Phenyllactic acid2-Hydroxy-2-phenylpropionic acidalpha-Methylmandelic acidDL-alpha-Phenyllactic acidalpha-Hydroxy-alpha-phenylpropionic acid3709C1T8IFHydroxyphenylpropionic acidNSC-128998NSC-401846

Weitere Namen anzeigen

atrolacticaciatrolactinic aciddl-Atrolactic acidA-PHENYLLACTIC ACIDalpha-Phenyllactic acid2-hydroxyhydratropic acidα-Hydroxyhydratropic acidAtrolatic acid hemihydrate

CHEBI:50392DTXSID10862090Benzeneacetic acid, alpha-hydroxy-alpha-methyl-hydroxymethylmandelic acidRefChem:115519DTXCID60810905208-196-1225-014-6

Datenbank-Bezeichner

CAS: 4607-38-9、515-30-0
PubChem CID: 1303
DTXSID: DTXSID10862090
ChEBI: CHEBI:50392
UNII: 3709C1T8IF
EC Number: 208-196-1、225-014-6
Nikkaji: J6.293F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 173

Experimentelle und physikochemische Eigenschaften

Collision Cross Section134.36 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

Physikochemische Eigenschaften

Schmelzpunkt: 88 °C · 88 °C
Siedepunkt: 234.38 °C · 234.38°C (rough estimate)
Dichte: 1.1097 · 1.1097 (rough estimate)
Brechungsindex: 1.45 · 1.4500 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 1 · pK1:3.532 (25°C)
Farbe: White to Light yellow
Merck: 14 · 14,873
BRN: 2208528 · 2208528
CAS Datenbank: 515 · 515-30-0(CAS DataBase Reference)
EPA chemische Informationen: Benzeneacetic acid, .alpha.-hydroxy-.alpha.-methyl- (515-30-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.