N-4-Nitrobenzoylglycin

NSC33334 · NSC 33334 · SBB004564 · ST5308390 · CCRIS 6077 · BRN 1125394 · TLC0873-0006 · Oprea1_067067

https://huagongshe.com/de/chemical/17549

Molekülstruktur von N-4-Nitrobenzoylglycin

Identifikatoren & physikalische Daten

CAS No.	2645-07-0
Summenformel	C9H8N2O5
Durchschnittliche Molmasse	224,17 g/mol
Monoisotopische Masse	224,04332136 g/mol
SMILES	O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey	XCMUCRMMVDSVEL-UHFFFAOYSA-N
PubChem CID	17549
ChEMBL	CHEMBL8682
EC No.	220-156-5
DTXSID	DTXSID8025759
Lokaler Name	N-4-Nitrobenzoylglycin

Chemische & physikalische Eigenschaften

XLogP	-0,4
Polarare Oberfläche (TPSA)	112
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	5
Frei drehbare Bindungen	3
Schwere Atome	16
Formalladung	0
Komplexität	291
Löslichkeit	1 to 5 mg/mL at 72 °F (NTP, 1992)
Schmelzpunkt	268 to 271 °F (NTP, 1992)131-133 °C(lit.)
Physical Description	4-nitrohippuric acid is a yellow powder. (NTP, 1992)
Siedepunkt	365.56°C (rough estimate)
Dichte	1.4656 (rough estimate)
Brechungsindex	1.5570 (estimate)
Lagerbedingungen	Storage temp. 2-8°C
pKa (Säurekonstante)	3.31±0.10(Predicted)
Aggregatzustand	Solid
Farbe	White to off-white
InChI	InChI=1S/C9H8N2O5/c12-8(13)5-10-9(14)6-1-3-7(4-2-6)11(15)16/h1-4H,5H2,(H,10,14)(H,12,13)
InChIKey	XCMUCRMMVDSVEL-UHFFFAOYSA-N
SMILES	C(O)(=O)CNC(=O)C1=CC=C([N+]([O-])=O)C=C1
CAS Datenbank	2645-07-0(CAS DataBase Reference)
EPA chemische Informationen	Glycine, N-(4-nitrobenzoyl)- (2645-07-0)

Sicherheit & Vorschriften

Brandgefahren	Flash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
Reaktive Gruppe	Acids, Carboxylic
Reactivity Profile	A nitrated amide and organic acid. Acts as a weak acid in aqueous solution. Organic amides/imides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides/imides with strong reducing agents. Amides are very weak bases (weaker than water). Imides are less basic yet and in fact react with strong bases to form salts. That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx).
Air and Water Reactions	Slightly soluble in water.
Brandbekämpfung	Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
Erste Hilfe	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.
Freisetung ohne Brand	SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol 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.
Personal Protective Equipment (PPE)	RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Wassergefährdungsklasse (WGK)	3
Zollcode	29242990
RTECS-Nr.	MC0785000
Sicherheitshinweise (S)	24/25