3-(Hydroxymethyl)-4-nitrophenol

HCID 108946CAS 60463-12-9

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Grundinformationen

Standard-SMILES: O=[N+]([O-])c1ccc(O)cc1CO
InChIKey: ODWVFIWBWJXDMT-UHFFFAOYSA-N
Summenformel: C7H7NO4
Durchschnittliche Molmasse: 169,13 g/mol
Monoisotopische Masse: 169,0375077

Namen und Bezeichner

Bevorzugter Name: 3-(Hydroxymethyl)-4-nitrophenol
IUPAC: 3-(hydroxymethyl)-4-nitrophenol
Englischer Name: 5-Hydroxy-2-nitrobenzyl alcohol
Summenformel: C7H7NO4
Molmasse: 169.13

Namen und Synonyme

3-(hydroxymethyl)-4-nitrophenol60463-12-9DTXSID10975871RefChem:495286DTXCID801403263627-563-05-Hydroxy-2-nitrobenzyl alcohol(5-Hydroxy-2-nitrophenyl)methanolBenzenemethanol, 5-hydroxy-2-nitro-MFCD001343083-Hydroxymethyl-4-nitrophenol5-Hydroxy-2-nitrobenzylalcohol

Weitere Namen anzeigen

RARECHEM AL BD 06792-Nitro-5-hydroxybenzyl alcohol5-Hydroxy-2-nitrobenzenemethanol2-Nitro-5-hydroxybenzenemethanolBenzenemethanol,5-hydroxy-2-nitro-5-Hydroxy-2-nitrobenzyl alcohol 97%5-HYDROXY-2-NITROBENZYL ALCOHOL ISO 9001：2015 REACH

3-(hydroxymethyl)-4-nitro-phenol3-hydroxymethyl-4-nitro-phenolSCHEMBL1589671SCHEMBL13858882SCHEMBL29901077ODWVFIWBWJXDMT-UHFFFAOYSA-NKCA46312AKOS015912421

Datenbank-Bezeichner

CAS: 60463-12-9
PubChem CID: 108946
DTXSID: DTXSID10975871
EC Number: 627-563-0
Nikkaji: J385.144C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 86,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 167

Physikochemische Eigenschaften

Schmelzpunkt: 111 · 111-115 °C (lit.)
Siedepunkt: 398.6 · 398.6±32.0 °C(Predicted)
Dichte: 1.489 · 1.489±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 6.99 · 6.99±0.10(Predicted)
InChI: 1S/C7H7NO4/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-3,9-10H,4H2
InChIKey: ODWVFIWBWJXDMT-UHFFFAOYSA-N
SMILES: OCc1cc(O)ccc1[N+]([O-])=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden5-Hydroxy-2-nitrobenzyl alcohol may be used in the synthesis of 5-(2′-(dimethylamino)ethoxy)-2-nitrobenzyl alcohol. It may be used as difunctional photo-responsive initiator in the synthesis of thermo-responsive and photo-cleavable amphiphilic block copolymers containing photodegradable linkers as junction points between hydrophilic and hydrophobic chains.