3-Nitro-o-kresol

2-Methyl-3-nitrophenol

HCID 79579CAS 5460-31-1

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Grundinformationen

Standard-SMILES: Cc1c(O)cccc1[N+](=O)[O-]
InChIKey: GAKLFAZBKQGUBO-UHFFFAOYSA-N
Summenformel: C7H7NO3
Durchschnittliche Molmasse: 153,14 g/mol
Monoisotopische Masse: 153,04259308

Namen und Bezeichner

Bevorzugter Name: 2-Methyl-3-nitrophenol
IUPAC: 2-methyl-3-nitrophenol
Lokaler Name: 3-Nitro-o-kresol
Englischer Name: 2-Methyl-3-nitrophenol
Summenformel: C7H7NO3
Molmasse: 153.14

Namen und Synonyme

2-Methyl-3-nitrophenol5460-31-13-Nitro-o-cresol2-Hydroxy-6-nitrotoluenePhenol, 2-methyl-3-nitro-2-methyl-3-nitro-phenol3-nitro-2-methylphenolXL5HG597X2NSC-25009DTXSID00203034NSC 25009RefChem:88089

Weitere Namen anzeigen

3-Nitro-o-kresolBUTTPARK 52\11-30TIMTEC-BB SBB0084853-Nitro-o-cresol>2-METHYL-3-NITROPHENOL2-Methyl-3-nitrophenyl3-Nitro-o-cresol (OH=1)

DTXCID00125525GAKLFAZBKQGUBO-UHFFFAOYSA-NInChI=1/C7H7NO3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1HMFCD000072416-Hydroxy-2-nitrotolueneNSC25009EINECS 226-739-0NITROCRESOL

Datenbank-Bezeichner

CAS: 5460-31-1
PubChem CID: 79579
DTXSID: DTXSID00203034
UNII: XL5HG597X2
EC Number: 226-739-0
Nikkaji: J13.517H

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

Physikochemische Eigenschaften

Schmelzpunkt: 146 · 146-148 °C (lit.)
Siedepunkt: 147 · 147.0-152.0°C
Dichte: 1.2744 · 1.2744 (estimate)
Brechungsindex: 1.5744 · 1.5744 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: 95 % · 95% ethanol: soluble50mg/mL
pka: 9.11 · 9.11±0.25(Predicted)
Aggregatzustand: powder to crystal
Farbe: Light yellow to Brown to Dark green
BRN: 1946057 · 1946057
InChI: InChI=1S/C7H7NO3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3
InChIKey: GAKLFAZBKQGUBO-UHFFFAOYSA-N
SMILES: C1(O)=CC=CC([N+]([O-])=O)=C1C
CAS Datenbank: 5460 · 5460-31-1(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-Nitro-o-cresol(5460-31-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (93.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (93.8%)

Sicherheitsdaten

F: 10
wgk: 3
ridadr: UN 2446 6.1/PG 3
hs_code: 29089000
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
hazard_note: Harmful
safety_code: 26-36/37-36/37/39-36-24/25
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-Methyl-3-nitrophenol was used as internal standard to develop a method for measurement of stable isotope ratio of methylnitrophenols in atmospheric particulate matter.