Grundinformationen
- Standard-SMILES
Cc1cc(O)ccc1[N+](=O)[O-]- InChIKey
PIIZYNQECPTVEO-UHFFFAOYSA-N- Summenformel
- C7H7NO3
- Durchschnittliche Molmasse
- 153,14 g/mol
- Monoisotopische Masse
- 153,04259308
Überblick
4-nitro-m-cresol is a C-nitro compound in which the nitro group is attached at C-4 of m-cresol. It is functionally related to a m-cresol.
Namen und Bezeichner
- Bevorzugter Name
- 3-Methyl-4-nitrophenol
- IUPAC
- 3-methyl-4-nitrophenol
- Lokaler Name
- 4-Nitro-m-kresol
- Englischer Name
- 3-Methyl-4-nitrophenol
- Summenformel
- C7H7NO3
- Molmasse
- 153.14
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
2581-34-2- PubChem CID
- 17412
- DTXSID
DTXSID2062535- ChEBI
CHEBI:38683- UNII
- 2CC94832EU
- EC Number
- 219-952-5
- Nikkaji
- J55.423E、J886.766F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,5
- Polarare Oberfläche (TPSA)
- 66,1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 154
Experimentelle und physikochemische Eigenschaften
Chemical Classes
Nitrogen Compounds -> Nitrophenols
Industrial compound
Pesticides
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Pesticide (Fenitrothion metabolite (3-Methyl-4-nitrophenol)) -> USDA PDB
Physikochemische Eigenschaften
- Schmelzpunkt
- 125 · 125-130 °C(lit.)
- Siedepunkt
- 200 ℃ · 200℃(decomposition)
- Dichte
- 1.2744 · 1.2744 (estimate)
- Brechungsindex
- 1.5744 · 1.5744 (estimate)
- Flammpunkt
- 110 ℃ · 110℃
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform (Slightly), Methanol (Sparingly)
- Aggregatzustand
- powder to crystal
- pka
- 7.39 · 7.39±0.10(Predicted)
- Farbe
- Light yellow to Yellow to Orange
- Wasserlöslichkeit
- Soluble in water(1.34g/L).
- BRN
- 1868105 · 1868105
- Henry's Law Constant
- 6.2 · 6.2×102 mol/(m3Pa) at 25℃, Tremp et al. (1993)
- CAS Datenbank
- 2581 · 2581-34-2(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · 4-Nitro-5-methylphenol(2581-34-2)
- EPA chemische Informationen
- 4 · 4-Nitro-m-cresol (2581-34-2)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (93.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]
Gefahrenhinweise
Regulatory Information
Chemical: Phenol, 3-methyl-4-nitro-
3-Methyl-4-nitrophenol: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Transient excretion of glucose to urine observed in 6-month oral study of rats at 1,500 ppm (no other adverse effects observed); A preliminary reproductive/developmental study of rats demonstrated decreased locomotor activity and thrombi in the kidney, heart, and lung in males at 300 mg/kg/day, but no evidence of reproductive or developmental toxicity; Mutagenic effects observed in vitro and in vivo; [OECD SIDS: 3-Methyl-4-nitrophenol - 1994] No adverse effects observed in mice orally administered 25 mg/kg during gestation; [Shepard's Catalog of Teratogenic Agents] An irritant that may cause serious eye injury; Harmful by ingestion, inhalation, and skin absorption; [Sigma-Aldrich MSDS]
Hazard Classes and Categories
Acute Tox. 4 (93.6%)
Self-reactive substances and mixtures - Type G
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2446 6.1/PG 3
- hs_code
- 29089000
- RTECS-Nr.
- GP2625000
- risk_code
- 20/21/22-36/37/38-22
- hazard_code
- Xn,Xi
- safety_code
- 26-36/37-37/39-36-24/25
- hazard_class
- 6.1
- packing_group
- III
Chemie und Industrie
Verwendung und Herstellung
Anwendungen
Verwenden3-Methyl-4-nitrophenol is a biochemical used in the preparation of phosphorothioamidate analogues as antimalarial agents. 3-methyl-4-nitrophenol has anti-androgenic activity. PNMC significantly inhibits basal and hCG-stimulated testosterone production in rats.
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Ergänzende Hinweise
DefinitionChEBI: A C-nitro compound in which the nitro group is attached at C-4 of m-cresol.
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