4-Nitrobenzaldehyd
4-Nitrobenzaldehyde
Grundinformationen
- CAS
555-16-8- Standard-SMILES
O=Cc1ccc([N+](=O)[O-])cc1- InChIKey
BXRFQSNOROATLV-UHFFFAOYSA-N- Summenformel
- C7H5NO3
- Durchschnittliche Molmasse
- 151,12 g/mol
- Monoisotopische Masse
- 151,02694302
Überblick
4-nitrobenzaldehyde is a C-nitro compound that is benzaldehyde substituted at the para-position with a nitro group. It is a member of benzaldehydes and a C-nitro compound.
Namen und Bezeichner
- Bevorzugter Name
- 4-Nitrobenzaldehyde
- IUPAC
- 4-nitrobenzaldehyde
- Lokaler Name
- 4-Nitrobenzaldehyd
- Englischer Name
- 4-Nitrobenzaldehyde
- Summenformel
- C7H5NO3
- Molmasse
- 151.12
Namen und Synonyme
4-nitrobenzaldehyde555-16-8p-NitrobenzaldehydeBenzaldehyde, 4-nitro-p-FormylnitrobenzeneBenzaldehyde, p-nitro-para-nitrobenzaldehydeDTXSID5022061NX859P8MB0CHEBI:66926NSC-6103CCRIS-1675
Weitere Namen anzeigen
4-NitrobenzaLobenzaldehyde-D5AKOS BBS-000032064-nitro-benzaldehydp-nitro-benzaldehydNITROBENZALDEHYDE 4-
DTXCID402061RefChem:100037209-084-54-FORMYLNITROBENZENE4-Nitro-benzaldehydeMFCD00007346CCRIS 16754-nitrobenzaldhyde
Datenbank-Bezeichner
- CAS
555-16-8- PubChem CID
- 541
- DTXSID
DTXSID5022061- ChEMBL
CHEMBL164236- ChEBI
CHEBI:66926- UNII
- NX859P8MB0
- EC Number
- 209-084-5
- Nikkaji
- J1.618G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,6
- Polarare Oberfläche (TPSA)
- 62,9 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 156
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials PropertiesChemical shift
LogP1.56
Vapor Pressure0.00354 [mmHg]
Physical DescriptionLight yellow powder; [Sigma-Aldrich MSDS]
Ionization Efficiency
Positive
-0.09
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Physikochemische Eigenschaften
- Schmelzpunkt
- 103 · 103-106 °C(lit.)
- Siedepunkt
- 273.1 °C · 273.1°C (rough estimate)
- Dichte
- 1 · 1,496 g/cm3
- Brechungsindex
- 1.58 · 1.5800 (estimate)
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- 2.34 g/l · 2.34g/l
- Aggregatzustand
- Crystalline Powder
- Farbe
- Yellow to brown
- Geruch (Odor)
- Odorless
- Wasserlöslichkeit
- Soluble in water, ethanol, benzene, glacial acetic acid. Slightly soluble in ether.
- Merck
- 14 · 14,6587
- BRN
- 386796 · 386796
- InChI
- 1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H
- InChIKey
- BXRFQSNOROATLV-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccc(C=O)cc1
- CAS Datenbank
- 555 · 555-16-8(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · Benzaldehyde, 4-nitro-(555-16-8)
- EPA chemische Informationen
- 4 · Benzaldehyde, 4-nitro- (555-16-8)
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 (35.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 68 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Benzaldehyde, 4-nitro-
REACH registered substance: 4-nitrobenzaldehyde (EC: 209-084-5)
Benzaldehyde, 4-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes somnolence, cyanosis, normocytic anemia, tetany, and dyspnea in oral lethal-dose studies of rats; [RTECS] An irritant; May cause skin sensitization, based on QSAR modeling; Prolonged or repeated exposure may cause narcosis; [Sigma-Aldrich MSDS] See Nitrobenzene and Benzaldehyde. See 3-Nitrobenzaldehyde.
Hazard Classes and CategoriesSkin Irrit. 2 (35.3%)
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29130000
- RTECS-Nr.
- CU7350000
- risk_code
- 36-43-52/53-36/37/38-68
- Toxizität
- LD50 orally in Rabbit: 4700 mg/kg LD50 dermal Rat 16000 mg/kg
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37-61-24/25-36/37/39-36
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Sens. 1
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationBenzaldehyde, 4-nitro-: ACTIVE
Anwendungen
Verwenden4-Nitrobenzaldehyde is a benzaldehyde with a nitro group in the para position. It is used as a reagent in decarboxylative aldol reactions that are catalyzed by lipases and proteases in organic co-solvent mixtures.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Ergänzende Hinweise
DefinitionChEBI: 4-nitrobenzaldehyde is a C-nitro compound that is benzaldehyde substituted at the para-position with a nitro group. It is a C-nitro compound and a member of benzaldehydes.
Zugehörige Reaktionen
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