Grundinformationen
- CAS
10463-20-4- Standard-SMILES
O=C(O)Cc1ccc(O)c([N+](=O)[O-])c1- InChIKey
QBHBHOSRLDPIHG-UHFFFAOYSA-N- Summenformel
- C8H7NO5
- Durchschnittliche Molmasse
- 197,14 g/mol
- Monoisotopische Masse
- 197,03242232
Namen und Bezeichner
- Bevorzugter Name
- 4-Hydroxy-3-nitrophenylacetic acid
- IUPAC
- 2-(4-hydroxy-3-nitrophenyl)acetic acid
- Lokaler Name
- 4-Hydroxy-3-nitrophenylessigsure
- Englischer Name
- 4-Hydroxy-3-nitrophenylacetic acid
- Summenformel
- C8H7NO5
- Molmasse
- 197.14
Namen und Synonyme
4-Hydroxy-3-nitrophenylacetic acid2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID(4-hydroxy-3-nitrophenyl)acetic acidCHEBI:546274NO2HPARefChem:523850233-948-010463-20-4MFCD00007122Benzeneacetic acid, 4-hydroxy-3-nitro-3-Nitro-4-hydroxy phenylacetic acid4-hydroxy-3-nitrobenzeneacetic acid
Weitere Namen anzeigen
TIMTEC-BB SBB0077853-NITRO-4-HYDROXYPHENYLACETIC ACID4-Hydroxy-3-nitrophenylaceticAcid>Benzeneacetic acid, 4-hydroxy-3-nitro-4-Hydroxy-3-nitrophenylacetic acid,99%4-Hydroxy-3-nitrophenylacetic acid 98%4-Hydroxy-3-nitrophenylacetic acid, 10 mM in DMSO
Epitope ID:158629SCHEMBL231627CHEMBL501822orb1227068orb1307674SCHEMBL2710180HMS3604M073-nitro 4-hydroxyphenyl acetic acid
Datenbank-Bezeichner
- CAS
10463-20-4- PubChem CID
- 447364
- ChEMBL
CHEMBL501822- ChEBI
CHEBI:546274- EC Number
- 233-948-0
- Nikkaji
- J212.405J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 103 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 236
Physikochemische Eigenschaften
- Schmelzpunkt
- 146 · 146-148 °C (lit.)
- Siedepunkt
- 334.23 °C · 334.23°C (rough estimate)
- Dichte
- 1.5023 · 1.5023 (rough estimate)
- Brechungsindex
- 1.57 · 1.5700 (estimate)
- storage temp.
- -20 °C · Sealed in dry,Store in freezer, under -20°C
- Löslichkeit
- 5 %, · ethanol: soluble5%, clear, yellow to orange
- Aggregatzustand
- crystalline
- pka
- 4.25 · 4.25±0.10(Predicted)
- Farbe
- yellow
- BRN
- 2696044 · 2696044
- InChI
- 1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)
- InChIKey
- QBHBHOSRLDPIHG-UHFFFAOYSA-N
- SMILES
- OC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O
- CAS Datenbank
- 10463 · 10463-20-4(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): 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)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)
Sicherheitsdaten
- wgk
- 3
- tsca
- T
- hs_code
- 29182900
- 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
Verwenden4-Hydroxy-3-nitrophenylacetic acid was used in the synthesis of 4-hydroxy-3-nitrophenylacetyl caproic acid.
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