Grundinformationen
- Standard-SMILES
O=Cc1cccc([N+](=O)[O-])c1- InChIKey
ZETIVVHRRQLWFW-UHFFFAOYSA-N- Summenformel
- C7H5NO3
- Durchschnittliche Molmasse
- 151,12 g/mol
- Monoisotopische Masse
- 151,02694302
Überblick
3-nitrobenzaldehyde is a benzaldehyde carrying a nitro group at the 3-position. It is a member of benzaldehydes and a C-nitro compound.
Namen und Bezeichner
- Bevorzugter Name
- 3-Nitrobenzaldehyde
- IUPAC
- 3-nitrobenzaldehyde
- Lokaler Name
- 3-Nitrobenzaldehyd
- Englischer Name
- 3-Nitrobenzaldehyde
- Summenformel
- C7H5NO3
- Molmasse
- 151.12
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
99-61-6- PubChem CID
- 7449
- DTXSID
DTXSID8049383- ChEMBL
CHEMBL238132- ChEBI
CHEBI:231487- UNII
- G4O92KO71Z
- EC Number
- 202-772-6
- Nikkaji
- J43.345D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 62,9 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 164
Experimentelle und physikochemische Eigenschaften
Ionization Efficiency
Positive
0.09
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Physikochemische Eigenschaften
- Schmelzpunkt
- 56 °C · 56 °C
- Siedepunkt
- 285 · 285-290 °C
- Dichte
- 1.2792 · 1.2792
- Dampfdichte
- 5.21 · 5.21 (vs air)
- Brechungsindex
- 1.58 · 1.5800 (estimate)
- Flammpunkt
- 164 °C/23mm · 164°C/23mm
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- 1.6 g/l · 1.6g/l
- Aggregatzustand
- Granular Powder
- Farbe
- Yellow to yellow-brown
- Wasserlöslichkeit
- Slightly soluble in water.
- Merck
- 14 · 14,6587
- BRN
- 386795 · 386795
- InChI
- 1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H
- InChIKey
- ZETIVVHRRQLWFW-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1cccc(C=O)c1
- LogP
- 1.47 · 1.47
- CAS Datenbank
- 99 · 99-61-6(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · Benzaldehyde, 3-nitro-(99-61-6)
- EPA chemische Informationen
- 3 · Benzaldehyde, 3-nitro- (99-61-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (77.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 204 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Benzaldehyde, 3-nitro-
Status: Active Update: 08-04-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/17350
Benzaldehyde, 3-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN3077
- hs_code
- 29130000
- RTECS-Nr.
- CU7250000
- risk_code
- 36/37/38-51/53-22
- Toxizität
- LD50 orally in Rabbit: 1075 mg/kg
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-24/25-61-37/39-29
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 2
Chemie und Industrie
Verwendung und Herstellung
Anwendungen
Beschreibung3-Nitrobenzaldehyde, meta-nitrobenzaldehyde or m-nitrobenzaldehyde is an organic aromatic compound containing a nitro group meta-substituted to an aldehyde. 3-Nitrobenzaldehyde is the primary product obtained via the mono-nitration of benzaldehyde with nitric acid.
Verwenden3-Nitrobenzaldehyde is a benzaldhyde with a nitro group in the meta position.
Darstellung
synthetische89 mL (1.7 mol) concentrated H2SO4 are filled in a 500 mL three-neck flask equipped with an internal thermometer and an addition funnel with pressure balance. Whilst cooling with an ice bath 45 mL (0.95 mol) fuming HNO3 are added carefully under stirring, the temperature must not exceed 10 °C. To this nitrating acid, 10.6 g (10.2 mL, 100 mmol) benzaldehyde are added under further cooling so that the temperature can be constantly kept at 15 °C (about 1 hour). The ice bath is removed and the reaction mixture is stored over night at room temperature.The reaction mixture is poured in a 1 L beaker on 500 g crunched ice, the yellow precipitation is sucked off at 16 hPa over a Buechner funnel and washed with 200 mL of cold water. Crude yield (humid): 14.4 gThe humid crude product is dissolved in 125 mL tert-butyl methyl ether and then shaken out with 125 mL of a 5% NaHCO3 solution. The organic phase is dried over sodium sulfate, filtered and the solvent evaporated at a rotary evaporator. The residue is recrystallized from toluene / petroleumether (60-80 °C) by dissolving it in toluene whilst heating and then adding the double amount of petroleum ether in portions under ice cooling. The crystalllized light yellow 3-nitrobenzaldehyde is sucked off over a Buechner funnel. The product is dried over silica gel in an evacuated desiccator.Yield: 8.0 g (53 mmol, 53%); mp 56 °C
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