2-Methoxy-5-nitrophenol

HCID 69471CAS 636-93-1

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Grundinformationen

Standard-SMILES: COc1ccc([N+](=O)[O-])cc1O
InChIKey: KXKCTSZYNCDFFG-UHFFFAOYSA-N
Summenformel: C7H7NO4
Durchschnittliche Molmasse: 169,13 g/mol
Monoisotopische Masse: 169,0375077

Überblick

2-Methoxy-5-nitrophenol is a member of 3-nitrophenols.

Namen und Bezeichner

Bevorzugter Name: 2-Methoxy-5-nitrophenol
IUPAC: 2-methoxy-5-nitrophenol
Lokaler Name: 2-Methoxy-5-nitrophenol
Englischer Name: 2-Methoxy-5-nitrophenol
Summenformel: C7H7NO4
Molmasse: 169.13

Namen und Synonyme

2-Methoxy-5-nitrophenol636-93-15-NitroguaiacolPhenol, 2-methoxy-5-nitro-3-Hydroxy-4-methoxynitrobenzene2-hydroxy-4-nitroanisoleEINECS 211-269-0E5T11I2JUBDTXSID1047021GUAIACOL, 5-NITRO-3-NITRO-6-METHOXYPHENOL4-NITRO-2-HYDROXYANISOLE

Weitere Namen anzeigen

5-nitroguaiacolateNITROGUAIACOL(5-)Methoxy-5-nitrophe5-Nitroguaiacol>2-Methoxy-5-nitrophe2-METHOXY-5-NITROANILINE5-Nitro-2-Methoxy Phenol

RefChem:474463DTXCID9027021211-269-02-methoxy-5-nitro-phenolMFCD000155612-Methyloxy-5-nitrophenolghl.PD_Mitscher_leg0.1131CHEBI:81049

Datenbank-Bezeichner

CAS: 636-93-1
PubChem CID: 69471
DTXSID: DTXSID1047021
ChEBI: CHEBI:81049
UNII: E5T11I2JUB
EC Number: 211-269-0
Nikkaji: J60.116K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 75,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 167

Experimentelle und physikochemische Eigenschaften

Chemical ClassesIndustrial compound

Collision Cross Section129.6 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0035790]

Physikochemische Eigenschaften

Schmelzpunkt: 103 · 103-107 °C (lit.)
Siedepunkt: 110 · 110-112 °C/1 mmHg (lit.)
Dichte: 1.3375 · 1.3375 (estimate)
Brechungsindex: 1.583 · 1.5830 (rough estimate)
Flammpunkt: 110 · 110-112°C/1mm
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 8.31 · 8.31±0.19(Predicted)
Farbe: Light Yellow to Light Brown
BRN: 2047074 · 2047074
InChI: InChI=1S/C7H7NO4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3
InChIKey: KXKCTSZYNCDFFG-UHFFFAOYSA-N
SMILES: C1(O)=CC([N+]([O-])=O)=CC=C1OC
CAS Datenbank: 636 · 636-93-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (91.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information2-Methoxy-5-nitrophenol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (91.7%)

Sicherheitsdaten

wgk: 3
ridadr: 2811
hs_code: 29095090
risk_code: 22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-Methoxy-5-nitrophenol is used in the synthesis of potent VEGF and tyrosine kinase inhibitors. Also used in the synthesis of GABA analogues and phosphodiesterase inhibitors such as rolipram.