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4-Nitrobenzoylchlorid

4-Nitrobenzoyl chloride

HCID 8502
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Grundinformationen

CAS
122-04-3
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

4-Nitrobenzoyl chloride122-04-3P-NITROBENZOYL CHLORIDEBenzoyl chloride, 4-nitro-4-Nitrobenzoic acid chloridep-Nitrobenzoic acid chlorideBenzoyl chloride, p-nitro-DTXSID9025742X3H8PW2GC4NSC-5381DTXCID905742RefChem:525932
Weitere Namen anzeigen
PNBC4-NitrobenzoylSKL7484-Nitrobenzoyl chlorp-Nitrobenzoyl chloriLABOTEST-BB LT000772604-nitro-benzoylchloridp-nitro-benzoylchloridNITROBENZOYL-4 CHLORIDE
204-517-44-Nitro-benzoyl chlorideMFCD00007345para-nitrobenzoyl chlorideNitrobenzoyl chloride, 4-4-Nitrobenzoyl-d4ChlorideCCRIS 31364-nitro benzoyl chloride

Datenbank-Bezeichner

CAS
122-04-3
PubChem CID
8502
DTXSID
DTXSID9025742

Eigenschaften

Berechnete StruktureigenschaftenWird ergänzt

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

Chemical ClassesToxic Gases & Vapors -> Acid Halides
SpringerMaterials PropertiesChemical shift
SolubilityDecomposes (NTP, 1992)
Boiling Point396 to 401 °F at 105 mmHg (NTP, 1992)
Melting Point167 °F (NTP, 1992)
Physical Description · 2 Einträge

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

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 · 4 Einträge

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 · 4 Einträge

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

DOT LabelCorrosive
Fire HazardsFlash point data are not available for this chemical, but it is combustible. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Hazards Summary · 1 Eintrag

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.

Chemie und Industrie

Verwendung und Herstellung

UsesUsed as an intermediate for dye stuffs and other chemicals; [NTP]
U.S. Production2023: <50,000 lb
General Manufacturing InformationBenzoyl chloride, 4-nitro-: ACTIVE

Anwendungen

Verwenden4-Nitrobenzoyl Chloride is used inorganic syntheses such as Michael additions. Also used in the synthesis of polysubstituted furanonaphthoquinoines.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

4-NitrobenzoesäurePhosphorylchloridThionyldichlorid

Nachgelagerte Produkte

(6R-trans)-7-Amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsureN-4-Aminobenzoyl-L-glutaminsureN-(4-Nitrobenzoyl)-L-glutaminsurehemihydrat4-Benzoyl AcetanilideButethamine4'-Nitroacetophenon

Zugehörige Reaktionen

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Reaktionsgleichung von HRID 3538
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Reaktionsgleichung von HRID 3543
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Neue NotizNeue ReaktionAnfrage stellen
ChEMBL
CHEMBL1599838
UNII
X3H8PW2GC4
EC Number
204-517-4
Nikkaji
J47.843A
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)
Reactive GroupNitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity AlertsWater-Reactive
Reactivity Profile · 1 Eintrag

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].

Air and Water ReactionsUnstable in moist surroundings and should be kept in a tightly-closed container. React with water or steam (NTP, 1992).
Hazard Classes and CategoriesSkin Corr. 1B (100%)

Sicherheit und Schutzausrüstung

Fire FightingFires involving this compound should be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1 Eintrag

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 · 1 Eintrag

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.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Personal Protective Equipment (PPE)MINIMUM PROTECTIVE CLOTHING: If Tyvek-type disposable protective clothing is not worn during handling of this chemical, wear disposable Tyvek-type sleeves taped to your gloves.

Toxikologische Informationen

Adverse EffectsDermatotoxin - Skin burns.

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
1,3-Dichloro-4-fluorobenzene
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Fipronil
5,5'-(3-Carboxy-4-oxocyclohexa-2,5-dienylidenmethylen)disalicylsure
4-FLUORO-4'-NITROBENZOPHENONE
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p-Aminobenzamid
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4,4'-Diaminobenzanilid
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4-Azidobenzoesure
CI 36900
Trinatrium-[7-[[4-[[4-[[4-[[2,4-dihydroxy-5-[(2-hydroxy-5-sulfophenyl)azo]phenyl]azo]benzoyl]amino]-o-tolyl]azo]-o-tolyl]azo]naphthalin-1,3-disulfonato(5-)]cuprat(3-)