4-Bromo-3-nitrobenzaldehyde

HCID 808792CAS 163596-75-6

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Grundinformationen

Standard-SMILES: O=Cc1ccc(Br)c([N+](=O)[O-])c1
InChIKey: SAFSVELFSYQXOV-UHFFFAOYSA-N
Summenformel: C7H4BrNO3
Durchschnittliche Molmasse: 230,02 g/mol
Monoisotopische Masse: 228,93746

Namen und Bezeichner

Bevorzugter Name: 4-Bromo-3-nitrobenzaldehyde
IUPAC: 4-bromo-3-nitrobenzaldehyde
Englischer Name: 4-Bromo-3-nitro-benzaldehyde
Summenformel: C7H4BrNO3
Molmasse: 230.02

Namen und Synonyme

4-Bromo-3-nitrobenzaldehyde163596-75-6DTXSID50355613RefChem:98133DTXCID80306673626-849-24-Bromo-3-nitro-benzaldehydeBenzaldehyde, 4-bromo-3-nitro-MFCD00204031Benzaldehyde, 4-?bromo-?3-?nitro-4-Bromo-3-nitrobenzaldehyde, 97%BBL023087

Weitere Namen anzeigen

AKOS B028535CAS:163596-75-6TIMTEC-BB SBB009829ART-CHEM-BB B028535Benzaldehyde,4-broMo-3-nitro-4-Bromo-3-nitrobenzaldehyde 97%3 - Nitro -4- BroMobenzaldehydeJR-14016, 4-Bromo-3-nitrobenzaldehyde, 97%

AKOS000113388SY046577EN300-09880AG-690/15433594Z569951404-Brom-3-NitrobenzaldehydSCHEMBL100105ALBB-026365

Datenbank-Bezeichner

CAS: 163596-75-6
PubChem CID: 808792
DTXSID: DTXSID50355613
EC Number: 626-849-2
Nikkaji: J2.525.460K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 62,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 192

Physikochemische Eigenschaften

Schmelzpunkt: 104 · 104-108 °C (lit.)
Siedepunkt: 289.3 · 289.3±30.0 °C(Predicted)
Dichte: 1.781 · 1.781±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
Farbe: White to Light red to Green
InChI: InChI=1S/C7H4BrNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-4H
InChIKey: SAFSVELFSYQXOV-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(Br)C([N+]([O-])=O)=C1
CAS Datenbank: 163596 · 163596-75-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (95.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H400 (95.2%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

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, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 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%)；Skin Sens. 1 (95.2%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)；Aquatic Acute 1 (95.2%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3077 9 / PGIII
hs_code: 2913000090
risk_code: 36/37/38-50-43-38-22
hazard_code: Xi
safety_code: 26-36-61-45-36/37
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Aquatic Acute 1Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4-Bromo-3-nitrobenzaldehyde is a benzaldehyde derivative, mainly used as an intermediate component in organic synthesis. It can be used to prepare 4-Bromo-3-chlorobenzoic acid and other benzoic acid compounds.