Grundinformationen
- Standard-SMILES
O=C(Cl)c1ccc([N+](=O)[O-])cc1- InChIKey
SKDHHIUENRGTHK-UHFFFAOYSA-N- Summenformel
- C7H4ClNO3
- Durchschnittliche Molmasse
- 185,56 g/mol
- Monoisotopische Masse
- 184,98797067
Überblick
P-nitrobenzoyl chloride appears as yellow needles or powder with a pungent odor. (NTP, 1992)
Namen und Bezeichner
- Bevorzugter Name
- 4-Nitrobenzoyl chloride
- IUPAC
- 4-nitrobenzoyl chloride
- Lokaler Name
- 4-Nitrobenzoylchlorid
- Englischer Name
- 4-Nitrobenzoyl chloride
- Summenformel
- C7H4ClNO3
- Molmasse
- 185.56
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
122-04-3- PubChem CID
- 8502
- DTXSID
DTXSID9025742- ChEMBL
CHEMBL1599838- UNII
- X3H8PW2GC4
- EC Number
- 204-517-4
- Nikkaji
- J47.843A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,9
- Polarare Oberfläche (TPSA)
- 62,9 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 193
Experimentelle und physikochemische Eigenschaften
Physical Description
P-nitrobenzoyl chloride appears as yellow needles or powder with a pungent odor. (NTP, 1992)
Bright yellow solid with pungent odor; [Merck Index] Yellow crystalline solid; [Alfa Aesar MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 71 · 71-74 °C (lit.)
- Siedepunkt
- 202 · 202-205 °C/105 mmHg (lit.)
- Dichte
- 1.53 · 1.53
- Brechungsindex
- 1.589 · 1.5890 (estimate)
- Flammpunkt
- 102 °C · 102 °C
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- Soluble in terahydrofuran, dichloromethane, chloroform and pyridine.
- Aggregatzustand
- Flakes or Crystals
- Farbe
- Yellow
- Geruch (Odor)
- pungent odor
- Wasserlöslichkeit
- Decomposes
- Merck
- 14 · 14,6589
- BRN
- 473192 · 473192
- Stabilität
- Stable, but moisture sensitive. Combustible. Incompatible with water, alcohols, strong oxidizing agents, strong bases.
- InChI
- 1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H
- InChIKey
- SKDHHIUENRGTHK-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccc(cc1)C(Cl)=O
- CAS Datenbank
- 122 · 122-04-3(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · 4-Nitrobenzoic acid chloride(122-04-3)
- EPA chemische Informationen
- p-Nitrobenzoyl chloride (122-04-3)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 137 reports by companies from 9 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Benzoyl chloride, 4-nitro-
Benzoyl chloride, 4-nitro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoyl chloride, 4-nitro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 26-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/16497
4-Nitrobenzoyl chloride: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes ataxia and muscle contraction or spasticity in oral lethal-dose studies of mice, rabbits, and rats; Causes other changes in lungs, thorax, or respiration, pigmented or nucleated red blood cells, and changes in the spleen in 17-week intermittent inhalation studies (species not specified); Causes other changes in blood in 30-day intermittent oral studies of rats; [RTECS] Decomposed by water; [Merck Index] Reacts with water; [CAMEO] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See Nitrobenzene and Benzoyl chloride.
Reactivity Profile
P-NITROBENZOYL CHLORIDE is incompatible with bases (including amines), with strong oxidizing agents, and with alcohols. May react with reducing agents. May react vigorously or explosively if mixed with diisopropyl ether or other ethers in the presence of trace amounts of metal salts [J. Haz. Mat., 1981, 4, 291].
Sicherheit und Schutzausrüstung
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Toxikologische Informationen
Sicherheitsdaten
- F
- 9-19-21
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29163900
- RTECS-Nr.
- DM6651000
- risk_code
- 34
- Toxizität
- LD50 orally in Rabbit: 5600 mg/kg
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
- 8
- packing_group
- II
- Speicherklasse
- 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- Eye Dam. 1Met. Corr. 1Skin Corr. 1B
Chemie und Industrie
Verwendung und Herstellung
Anwendungen
Verwenden4-Nitrobenzoyl Chloride is used inorganic syntheses such as Michael additions. Also used in the synthesis of polysubstituted furanonaphthoquinoines.
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