2-Nitrobenzaldehyd
2-Nitrobenzaldehyde
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Grundinformationen
- CAS
552-89-6- Standard-SMILES
O=Cc1ccccc1[N+](=O)[O-]- InChIKey
CMWKITSNTDAEDT-UHFFFAOYSA-N- Summenformel
- C7H5NO3
- Durchschnittliche Molmasse
- 151,12 g/mol
- Monoisotopische Masse
- 151,02694302
Überblick
2-nitrobenzaldehyde is benzaldehyde substituted at the ortho-position with a nitro group. It is a member of benzaldehydes and a C-nitro compound.
Namen und Bezeichner
- Bevorzugter Name
- 2-Nitrobenzaldehyde
- IUPAC
- 2-nitrobenzaldehyde
- Lokaler Name
- 2-Nitrobenzaldehyd
- Englischer Name
- 2-Nitrobenzaldehyde
- Summenformel
- C7H5NO3
- Molmasse
- 151.12
Namen und Synonyme
2-NITROBENZALDEHYDE552-89-6o-NitrobenzaldehydeBenzaldehyde, 2-nitro-Benzaldehyde, o-nitro-2-Nitro-benzaldehydeortho-nitrobenzaldehydeDTXSID002206048B18Q9B8ENSC-5713CHEBI:66927CCRIS-2322
Weitere Namen anzeigen
2-nitro-benzaldehyd2-NBA2-Nitrobenzenecarboxaldehyde2-NitobenzaldehydeNSC 5713AKOS 938642-NitrobenzaLAKOS BBS-00003153
DTXCID002060RefChem:88705209-025-3Nitrobenzaldehyde2-FORMYLNITROBENZENEnitro benzaldehydeMFCD000071321-FORMYL-2-NITROBENZENE
Datenbank-Bezeichner
- CAS
552-89-6- PubChem CID
- 11101
- DTXSID
DTXSID0022060- ChEMBL
CHEMBL166559- ChEBI
CHEBI:66927- UNII
- 48B18Q9B8E
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 1,7
- 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
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.74
Physical DescriptionPartially soluble in water (2.32 g/L at 25 deg C); [ChemIDplus] Yellow crystalline powder; [MSDSonline]
Ionization Efficiency
Positive
0.78
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Physikochemische Eigenschaften
- Schmelzpunkt
- 42 · 42-44 °C(lit.)
- Siedepunkt
- 153 °C23 · 153 °C23 mm Hg(lit.)
- Dichte
- 1 · 1,284 g/cm3
- Dampfdichte
- 5.2 · 5.2 (vs air)
- Brechungsindex
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
H302 (97.5%): 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, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 120 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Benzaldehyde, 2-nitro-
Status: Active Update: 06-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/11680
Restricted substance: o-Nitrobenzaldehyde
Benzaldehyde, 2-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzaldehyde, 2-nitro-: Human health tier I assessment
Hazards SummaryAn irritant; [MSDSonline] See 3-Nitrobenzaldehyde.
Hazard Classes and CategoriesAcute Tox. 4 (97.5%)
Sicherheitsdaten
- F
- 8
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29130000
- RTECS-Nr.
- CU7300000
- risk_code
- 22-36/37/38-68
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationBenzaldehyde, 2-nitro-: ACTIVE
Anwendungen
Beschreibung2-Nitrobenzaldehyde (2-NBA) is a multifunctional compound used in dyes, pharmaceuticals, food, and organic synthesis. Due to its distinctive yellow crystalline appearance, 2-NBA is used as an intermediate in the synthesis of indigo dyes. It is also used in the synthesis of 2-Nitrobenzyl-chitosan and nifedipine. Furthermore, 2-NBA can be used as a preservative in meat products, for the preservation of meat and food (preventing light damage), and has applications in the packaging industry.
Verwenden2-Nitrobenzaldehyde is a benzaldhyde with a nitro group substituted in the ortho position. 2-Nitrobenzaldehyde is used in the preparation of dyes and colorants such as Indigo carmine. 2-Nitrobenzaldehyde gas been shown to be a useful photoremovable protecting group as well as in the preparation of more effective ones such as o-Nitrophenylethylene glycol.
Darstellung
synthetische2-Nitrobenzaldehyde is synthesized from 2-Nitrotoluene by nitration and oxidation.Synthesis of 2-Nitrobenzaldehyde from 2-Nitrotoluene
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