Grundinformationen
- Standard-SMILES
O=C(O)Cc1ccc2c(c1)OCO2- InChIKey
ODVLMCWNGKLROU-UHFFFAOYSA-N- Summenformel
- C9H8O4
- Durchschnittliche Molmasse
- 180,16 g/mol
- Monoisotopische Masse
- 180,04225874
Namen und Bezeichner
- Bevorzugter Name
- Benzo-1,3-dioxole-5-acetic acid
- IUPAC
- 2-(1,3-benzodioxol-5-yl)acetic acid
- Lokaler Name
- Benzo-1,3-dioxol-5-essigsure
- Englischer Name
- 3,4-(Methylenedioxy)phenylacetic acid
- Summenformel
- C9H8O4
- Molmasse
- 180.16
Namen und Synonyme
2861-28-11,3-Benzodioxole-5-acetic acidBenzo-1,3-dioxole-5-acetic acidAI3-19940EINECS 220-679-9DTXSID80182792NSC 14364RefChem:565209DTXCID20105283220-679-93,4-(Methylenedioxy)phenylacetic acid2-(Benzo[d][1,3]dioxol-5-yl)acetic acid
Weitere Namen anzeigen
NSC 119057ASISCHEM D13365RARECHEM AL BO 0211TIMTEC-BB SBB000212(Benzodioxol-5-yl)acetic Acid2-(1,3-benzodioxol-5-yl)acetate
3,4-Methylenedioxyphenylacetic acidHomopiperonylic acid(1,3-Benzodioxol-5-yl)acetic Acid2-(1,3-benzodioxol-5-yl)acetic acidMFCD000145762-(2H-1,3-Benzodioxol-5-Yl)Acetic Acid1,3-Benzodioxol-5-ylacetic acidNSC-14364
Datenbank-Bezeichner
- CAS
2861-28-1- PubChem CID
- 76115
- DTXSID
DTXSID80182792- UNII
- V73F6586V4
- EC Number
- 220-679-9
- Nikkaji
- J13.730H
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,4
- Polarare Oberfläche (TPSA)
- 55,8 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 204
Physikochemische Eigenschaften
- Schmelzpunkt
- 125 · 125-129 °C(lit.)
- Siedepunkt
- 272.96 °C · 272.96°C (rough estimate)
- Dichte
- 1.2933 · 1.2933 (rough estimate)
- Brechungsindex
- 1.45 · 1.4500 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- Aggregatzustand
- Micro-Crystalline Powder
- pka
- 4.31 · 4.31±0.10(Predicted)
- Farbe
- Beite to pale yellow
- Wasserlöslichkeit
- Soluble in water (partly), ethanol, and methanol.
- BRN
- 177739 · 177739
- InChI
- InChI=1S/C9H8O4/c10-9(11)4-6-1-2-7-8(3-6)13-5-12-7/h1-3H,4-5H2,(H,10,11)
- InChIKey
- ODVLMCWNGKLROU-UHFFFAOYSA-N
- SMILES
- O1C2=CC=C(CC(O)=O)C=C2OC1
- CAS Datenbank
- 2861 · 2861-28-1(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29163990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
Verwenden3,4-(Methylenedioxy)phenylacetic acid is used as organic intermediates.
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