3-Nitro-p-kresol

3-Nitro-p-cresol

HCID 16271CAS 2042-14-0

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Grundinformationen

Standard-SMILES: Cc1ccc(O)cc1[N+](=O)[O-]
InChIKey: BQEXDUKMTVYBRK-UHFFFAOYSA-N
Summenformel: C7H7NO3
Durchschnittliche Molmasse: 153,14 g/mol
Monoisotopische Masse: 153,04259308

Namen und Bezeichner

Bevorzugter Name: 3-Nitro-p-cresol
IUPAC: 4-methyl-3-nitrophenol
Lokaler Name: 3-Nitro-p-kresol
Englischer Name: 4-Methyl-3-nitrophenol
Summenformel: C7H7NO3
Molmasse: 153.14

Namen und Synonyme

4-Methyl-3-nitrophenol2042-14-03-NITRO-P-CRESOL4B422HUD6HEINECS 218-044-6NSC-41205DTXSID90879085NSC 412054Methyl3nitrophenolRefChem:5044613-NITRO-P-CRESOL [INCI]DTXCID801017103

Weitere Namen anzeigen

3-NITRNitropcresolNITRO-4-CRESOL-3-nitrophenoLTIMTEC-BB SBB0085133-Nitro-p-cresol>3-NITRO-4-METHYLPHENOL

218-044-63-Nitro-4-methylphenol4-methyl-3-nitro-phenol4-Hydroxy-2-nitrotoluenePhenol, 4-methyl-3-nitro-2-Nitro-4-hydroxytoluenep-Cresol, 3-nitro-MFCD00007244

Datenbank-Bezeichner

CAS: 2042-14-0、68137-09-7
PubChem CID: 16271
DTXSID: DTXSID90879085
UNII: 4B422HUD6H
EC Number: 218-044-6
Nikkaji: J141.535B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 66,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 154

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Nitrophenols

Vapor Pressure0.000632 [mmHg]

Physical DescriptionYellow crystalline powder with an odor like phenol; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 78 · 78-81 °C (lit.)
Siedepunkt: 266.03 °C · 266.03°C (rough estimate)
Dichte: 1.2744 · 1.2744 (estimate)
Dampfdruck: 0.084 Pa · 0.084Pa at 25℃
Brechungsindex: 1.5744 · 1.5744 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Ethyl Acetate, Methanol
Aggregatzustand: Powder
pka: 8.66 · 8.66±0.10(Predicted)
Farbe: Pale Yellow Crystalline
Wasserlöslichkeit: Slightly soluble in water.
Kosmetik-Inhaltsstoffe Funktionen: HAIR DYEING
InChI: InChI=1S/C7H7NO3/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,9H,1H3
InChIKey: BQEXDUKMTVYBRK-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(C)C([N+]([O-])=O)=C1
LogP: 2.18 at · 2.18 at 25℃
CAS Datenbank: 2042 · 2042-14-0(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Methyl-3-nitrophenol(2042-14-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (60.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 182 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 04-04-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17070

Hazards SummaryA skin and strong eye irritant; Harmful by ingestion, inhalation, and skin absorption; [Alfa Aesar MSDS] See 3-Nitrophenol.

Hazard Classes and CategoriesAcute Tox. 4 (60.4%)

Sicherheitsdaten

wgk: 3
ridadr: 2446
hs_code: 29089990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 37/39-26-36
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3