6-Nitro-m-kresol

6-Nitro-m-cresol

HCID 12788CAS 700-38-9

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Grundinformationen

Standard-SMILES: Cc1ccc([N+](=O)[O-])c(O)c1
InChIKey: NQXUSSVLFOBRSE-UHFFFAOYSA-N
Summenformel: C7H7NO3
Durchschnittliche Molmasse: 153,14 g/mol
Monoisotopische Masse: 153,04259308

Namen und Bezeichner

Bevorzugter Name: 6-Nitro-m-cresol
IUPAC: 5-methyl-2-nitrophenol
Lokaler Name: 6-Nitro-m-kresol
Englischer Name: 5-Methyl-2-nitrophenol
Summenformel: C7H7NO3
Molmasse: 153.14

Namen und Synonyme

5-METHYL-2-NITROPHENOL6-Nitro-m-cresol3-Hydroxy-4-nitrotoluene5-methyl-2-nitro-phenolm-Cresol, 6-nitro-2-nitro-5-methylphenolNSC 3142EINECS 211-843-0UNII-Z0B5EO9752AI3-19031Z0B5EO9752NSC-3142

Weitere Namen anzeigen

6-nitro-m-creso6-AMINO-3-CRESOL6-NITRO-3-CRESOL6-NITRO-META-CRESOL6-Nitro-m-cresol>5-Methyl-2-nitrophen5-methyl-2-nitro-pheno6-AMINO-3-METHYLPHENOL

NITRO-M-CRESOL, 6-DTXSID002202615-Methyl-2-nitrophenol (3-6)RefChem:105088DTXCID00142752211-843-0InChI=1/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1HNQXUSSVLFOBRSE-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 700-38-9
PubChem CID: 12788
DTXSID: DTXSID00220261
UNII: Z0B5EO9752
EC Number: 211-843-0
Nikkaji: J141.534D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
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

SpringerMaterials PropertiesBoiling point

LogP2.31

Physikochemische Eigenschaften

Schmelzpunkt: 53 · 53-56 °C(lit.)
Siedepunkt: 266.03 °C · 266.03°C (rough estimate)
Dichte: 1.2744 · 1.2744 (estimate)
Brechungsindex: 1.5744 · 1.5744 (estimate)
Flammpunkt: 229 °F · 229 °F
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 1 · pK1:7.41 (25°C,μ=0.1)
Aggregatzustand: Crystalline Chunks
Farbe: Yellow to greenish
BRN: 1868030 · 1868030
Henry's Law Constant: 7.7 · 7.7×10-1 mol/(m3Pa) at 25℃, Tremp et al. (1993)
Stabilität: Hygroscopic
InChI: InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3
InChIKey: NQXUSSVLFOBRSE-UHFFFAOYSA-N
SMILES: C1(O)=CC(C)=CC=C1[N+]([O-])=O
CAS Datenbank: 700 · 700-38-9(CAS DataBase Reference)
NIST chemische Informationen: 5 · 5-Methyl-2-nitrophenol(700-38-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (15.2%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationChemical: Phenol, 5-methyl-2-nitro-

Hazard Classes and CategoriesAcute Tox. 4 (15.2%)

Sicherheitsdaten

F: 10
wgk: 3
ridadr: 2446
hs_code: 29089000
RTECS-Nr.: SM1130950
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: 6.1
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Eye Dam. 1Skin Corr. 1B

Chemie und Industrie

Anwendungen

Verwenden5-Methyl-2-nitrophenol is a general chemical reagent used in the synthesis of antifungal benzoxazine-3-4(H)-one derivatives. Also used in the preparation of Levofloxacin precursors.