(±)-(Hydroxymethyl)phenylessigsure

Tropic acid

HCID 10726CAS 529-64-6
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Grundinformationen

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

Überblick

Tropic acid is a 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a phenyl group, and one of the methyl hydrogens is substituted by a hydroxy group. It has a role as a human xenobiotic metabolite. It is functionally related to a propionic acid and a hydratropic acid. It is a conjugate acid of a tropate.

Namen und Bezeichner

Bevorzugter Name
Tropic acid
IUPAC
3-hydroxy-2-phenylpropanoic acid
Lokaler Name
(±)-(Hydroxymethyl)phenylessigsure
Englischer Name
DL-Tropic acid
Summenformel
C9H10O3
Molmasse
166.18

Namen und Synonyme

TROPIC ACIDdl-Tropic acid552-63-63-hydroxy-2-phenylpropanoic acid3-Hydroxy-2-phenylpropionic acid2-Phenylhydracrylic acidalpha-(Hydroxymethyl)benzeneacetic acid(+-)-tropic acidHydracrylic acid, 2-phenyl-beta-hydroxyhydratropic acidMFCD00004255alpha-(Hydroxymethyl)phenylacetic acid
Weitere Namen anzeigen
(±)-Tropic acidAtropine EP Impurity Cropicacidl-tropicNSC 20990Dl-Torpic AcidTROPIC ACID, DL-DL-TropicAcid>DL-TROPIC ACID 99%
Hydratropic acid, beta-hydroxy-(+/-)-Tropic acid3-hydroxy-2-phenyl-propanoic acidTropicacidalpha-Phenyl-beta-hydroxypropionic acidalpha-Toluic acid, alpha-(hydroxymethyl)-Benzeneacetic acid, alpha-(hydroxymethyl)-28845-94-5

Datenbank-Bezeichner

CAS
529-64-6、552-63-6
PubChem CID
10726
DTXSID
DTXSID90862179
ChEBI
CHEBI:30765
UNII
9RM4U80765
EC Number
209-020-6
Nikkaji
J6.688E

Eigenschaften

Berechnete Struktureigenschaften

XLogP
0,8
Polarare Oberfläche (TPSA)
57,5 Ų
H-Brücken-Donoren
2
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
3
Schwere Atome
12

Experimentelle und physikochemische Eigenschaften

LogP0.77

Physikochemische Eigenschaften

Schmelzpunkt
116 · 116-118 °C(lit.)
Siedepunkt
322.5 · 322.5±30.0 °C(Predicted)
Dichte
1.262 · 1.262±0.06 g/cm3(Predicted)
storage temp.
2 · 2-8°C
Löslichkeit
0.1 g/mL, · methanol: 0.1 g/mL, clear
pka
3.38 · pKa 3.38(H2O t = 25 c = 0.03–0.001) (Uncertain)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationTropic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk
3
tsca
TSCA listed
hs_code
2918195000
RTECS-Nr.
CY8535000
safety_code
22-24/25
Speicherklasse
11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzeneacetic acid, .alpha.-(hydroxymethyl)-: INACTIVE

Anwendungen

VerwendenTropic Acid (Ipratropium EP Impurity C) is a benzoic acid derivative and thus carries anti-fungal properties.

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a phenyl group, and one of the methyl hydrogens is substituted by a hydroxy group.

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