Grundinformationen
- Standard-SMILES
CC(=O)Oc1cccc(O)c1- InChIKey
ZZPKZRHERLGEKA-UHFFFAOYSA-N- Summenformel
- C8H8O3
- Durchschnittliche Molmasse
- 152,15 g/mol
- Monoisotopische Masse
- 152,04734411
Namen und Bezeichner
- Bevorzugter Name
- Acetylresorcinol
- IUPAC
- (3-hydroxyphenyl) acetate
- Lokaler Name
- 3-Hydroxyphenylacetat
- Englischer Name
- 3-Hydroxyphenyl acetate
- Summenformel
- C8H8O3
- Molmasse
- 152.15
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
102-29-4- PubChem CID
- 5055
- DTXSID
DTXSID6045901- ChEMBL
CHEMBL1593874- ChEBI
CHEBI:29672- UNII
- YL6O37RD1S
- EC Number
- 203-022-0
- Nikkaji
- J5.006G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,3
- Polarare Oberfläche (TPSA)
- 46,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 144
Experimentelle und physikochemische Eigenschaften
Collision Cross Section
126.1 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
126.5 Ų [M-H]-
Physikochemische Eigenschaften
- Schmelzpunkt
- 129 · 129-133 °C
- Siedepunkt
- 283 °C · 283 °C(lit.)
- Dichte
- 1.223 g/mL · 1.223 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.537(lit.)
- Flammpunkt
- 230 °F · >230 °F
- storage temp.
- -20 °C · Store at -20°C
- Löslichkeit
- 43 mg/mL · DMSO : ≥ 43 mg/mL (282.62 mM)
- pka
- 9.2 · 9.20±0.10(Predicted)
- Aggregatzustand
- clear liquid
- Farbe
- Colorless to Yellow to Orange
- Merck
- 13 · 13,8240
- Kosmetik-Inhaltsstoffe Funktionen
- HAIR CONDITIONINGANTISTATICSKIN CONDITIONING
- InChI
- 1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3
- InChIKey
- ZZPKZRHERLGEKA-UHFFFAOYSA-N
- SMILES
- CC(=O)Oc1cccc(O)c1
- LogP
- 1.23 · 1.230
- CAS Datenbank
- 102 · 102-29-4(CAS DataBase Reference)
- NIST chemische Informationen
- Resorcinol Monoacetate(102-29-4)
- EPA chemische Informationen
- 1 · 1,3-Benzenediol, monoacetate (102-29-4)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 47.4% (37 of 78) of reports.
Danger
H302 (52.6%): Harmful if swallowed [Warning Acute toxicity, oral];H317 (51.3%): May cause an allergic skin reaction [Warning Sensitization, Skin];H318 (51.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 78 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 37 of 78 reports by companies.;There are 3 notifications provided by 41 of 78 reports by companies with hazard statement code(s).;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
Regulatorische Informationen
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3082 9 / PGIII
- hs_code
- 29153900
- RTECS-Nr.
- VH2750000
- risk_code
- 22-37/38-41-43-36/37/38-50-38
- hazard_code
- Xn,Xi,N
- safety_code
- 26-36/37/39-36-61
- hazard_class
- 6.1
- packing_group
- III
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Sens. 1
Chemie und Industrie
Verwendung und Herstellung
Anwendungen
Verwendenantiviral
Anbieter50 Anbieter
Ergänzende Hinweise
DefinitionChEBI: A member of the class of phenols that is resorcinol in which one of the phenolic hydroxy groups has been converted to its acetate ester. It has keratolytic properties and has been used for the treatment of acne.
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