3-Nitrophenol

M-NITROPHENOL · 3-Hydroxynitrobenzene · meta-Nitrophenol · Nsc 1551 · 3-Nitrophe · m-Nitrofenol · 3-NITROPHENOL · 3-nitro-pheno

https://huagongshe.com/de/chemical/11137

Identifikatoren & physikalische Daten

CAS No.	554-84-7
Summenformel	C6H5NO3
Durchschnittliche Molmasse	139,11 g/mol
Monoisotopische Masse	139,02694302 g/mol
SMILES	O=[N+]([O-])c1cccc(O)c1
InChIKey	RTZZCYNQPHTPPL-UHFFFAOYSA-N
PubChem CID	11137
ChEMBL	CHEMBL13888
ChEBI	CHEBI:34346
EC No.	209-073-5
DTXSID	DTXSID2025765
Lokaler Name	3-Nitrophenol

Chemische & physikalische Eigenschaften

XLogP	2
Polarare Oberfläche (TPSA)	66,1
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	0
Schwere Atome	10
Formalladung	0
Komplexität	131
Stoffklassen	Nitrogen Compounds -> Nitrophenols
SpringerMaterials Properties	15N nuclear magnetic resonance spectrum
LogP (Verteilungskoeffizient)	log Kow = 2.00
Dichte	1.485 at 68 °F 1.2797 at 100 °C (Liquid) (USCG, 1999) - Denser than waterwill sink1.485 at 20 °C/4 °C1.2797 at 100 °C/4 °C1.485 @ 20°C1,49 g/cm3
Color/Form	Monoclinic prisms from ether and dilute hydrochloric acidColorless to yellow crystals
Löslichkeit	less than 1 mg/mL at 64 °F (NTP, 1992)Soluble in hot and dilute acids, in caustic solutionsinsoluble in petroleum ether169.35 g/100 g in acetone at 0.2 °C1305.9 g/100 g in acetone at 84 °C116.9 g/100 g in alcohol at 1 °C1105.25 g/100 g in alcohol at 85 °C105.9 g/100 g in ether at 0.2 °C1065.8 g/100 g in acetone at 83 °CVery soluble in ethanol, ether, and acetoneIn water, 133,000 mg/L at 90 °CIn water, 13,550 mg/L at 25 °C13.5g/l insoluble13.5 g/L (25 ºC)
Siedepunkt	381 °F at 70 mmHg (NTP, 1992)BP: 194 °C at 70 mm Hg194 °C/70 mmHg (lit.)
Decomposition	When heated to decomposition it emits toxic fumes of /nitrogen oxides/Decomposes when distilled at ordinary pressure.
Schmelzpunkt	205 to 208 °F (NTP, 1992)96.8 °C97 °C96-98 °C (lit.)
Geruchsschwelle	Odor threshold = 3.0 mg/m3 (in air)3.0 mg/cu m in airDetection in water: 0.6 mg/L
Dampfdruck	70 mmHg at 381 °F (NTP, 1992)0.1 [mmHg]1.5X10-4 mm Hg at 25 °C /extrapolated from 0.09 mm Hg at 84 °C, 0.26 mm Hg at 96.1 °C/0.1 [mm Hg] @25 °C
Heat of Combustion	684.4 kg cal/g mol wt at 20 °C (solid)
Brechungsindex	1.5723 (estimate)
Flammpunkt	102°C
Lagerbedingungen	Store at +5°C to +30°C.
Aggregatzustand	Crystalline Powder
pKa (Säurekonstante)	8.28(at 25℃)
Farbe	Yellow to brown
pH	6.6-8.6 (H2O, 20℃)
Merck	14,6618
BRN	1907946
Henry-Konstante	1.6×102 mol/(m3Pa) at 25℃, Guo and Brimblecombe (2007)
Hauptanwendungen	Display device, semiconductor device, sensors, high voltage capacitors, energetic materials, electrolyte batteries, inks, correction fluid, detergent, leak detection method, lubricants, insecticide, food storage, inhibition of amyloidoses, detect bacterialinfection, drugs, material for evaluating dental caries activity
Kosmetik-Inhaltsstoffe Funktionen	HAIR DYEING
InChI	1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H
InChIKey	RTZZCYNQPHTPPL-UHFFFAOYSA-N
SMILES	Oc1cccc(c1)[N+]([O-])=O
CAS Datenbank	554-84-7(CAS DataBase Reference)
NIST chemische Informationen	Phenol, 3-nitro-(554-84-7)
EPA chemische Informationen	m-Nitrophenol (554-84-7)

Sicherheit & Vorschriften

GHS-Einstufung	DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 56 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H302: Harmful if swallowed [Warning Acute toxicity, oral]
Regulatorische Informationen	Chemical: Phenol, 3-nitro-3-Nitrophenol: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Weitere Sicherheitsinformationen	IMAP assessments - Phenol, 3-nitro-: Human health tier II assessment
DOT-Kennzeichnung	Poison
Brandgefahren	Special Hazards of Combustion Products: Dangerous toxic fumes of NO x (USCG, 1999)
Brandpotenzial	AROMATIC NITROCOMPOUNDS ARE FLAMMABLE ... /AROMATIC NITROCMPD/
Gesundheitsgefahren	INHALATION: Inhalation or ingestion causes headaches, drowsiness, nausea, and blue color in lips, ears, and finger nails (cyanosis). EYES: Contact with eyes causes irritation. SKIN: Can be absorbed through intact skin to give same symptoms as for inhalation. (USCG, 1999)
Gefahrenübersicht	A mutagen and severe eye irritantCauses weakness and coma in subcutaneous, lethal-dose studies of rats[RTECS] Emergency treatment: Phenol and related agentsA skin irritantA severe eye irritant[HSDB] An irritantMay cause serious injury to eyes[MSDSonline] See 4-Nitrophenol.The major hazards encountered in the use and handling of 3-nitrophenol stem from its toxicologic properties. Toxic by all routes (ie, inhalation, ingestion, dermal absorption), exposure to this sweet-smelling, colorless to yellow, crystalline substance, may occur from its use as a fungicide for leather products or as a chemical intermediate in organic sytheses. Effects from exposure may include burns to the skin and eyes, headache, dizziness, shock, unconsciousness, and death from cardiac or pulmonary failure. Contact with 3-nitrophenol should be protected against by wearing a self-contained breathing apparatus, rubber gloves, goggles, and chemical protective clothing which is specifically recommended by the shipper or producer. If contact does occur, immediately flush affected skin or eyes with running water for at least 15 minutes, and remove and isolate contaminated clothing at the site. While 3-nitrophenol does not ignite easily, it can burn, emitting toxic oxides of nitrogen. Also, containers may explode in the heat of a fire. For small fires involving 3-nitrophenol, extinguish with dry chemical, CO2, Halon, water spray, or standard foam, and for large fires, use water spray, fog, or standard foam. Runoff from fire control water may give off poisonous gases or cause pollution, and should be controlled by diking, as necessary. 3-Nitrophenol should be stored away from oxidizing agents, in a cool, well-ventilated, fireproofed area. Small spills of 3-nitrophenol may be taken up (if liquid, with sand or other noncombustible absorbent) and placed into containers for later disposal. Large spills should be contained in pits, or other holding areas that are sealed with an impermeable flexible membrane liner. Solids should be covered with a plastic sheet. Liquids should be neutralized with slaked lime, crushed limestone, or sodium bicarbonate, and diked, if necessary, to prevent runoff from entering water sources or sewers. Spills of 3-nitrophenol in water may need to be trapped at the bottom with sand bag barriers, activated charcoal applied, and the trapped material removed with suction hoses, mechanical dredges, or lifts. Prior to implementing permanent land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance.