Methyl-4-hydroxy-3-nitrobenzoat

Benzoic acid, 4-hydroxy-3-nitro-, methyl ester

HCID 66835CAS 99-42-3

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: COC(=O)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: GNCWCTBHZCBXGL-UHFFFAOYSA-N
Summenformel: C8H7NO5
Durchschnittliche Molmasse: 197,14 g/mol
Monoisotopische Masse: 197,03242232

Namen und Bezeichner

Bevorzugter Name: Benzoic acid, 4-hydroxy-3-nitro-, methyl ester
IUPAC: methyl 4-hydroxy-3-nitrobenzoate
Lokaler Name: Methyl-4-hydroxy-3-nitrobenzoat
Englischer Name: Methyl 3-nitro-4-hydroxybenzoate
Summenformel: C8H7NO5
Molmasse: 197.14

Namen und Synonyme

Methyl 4-hydroxy-3-nitrobenzoate4-Hydroxy-3-nitrobenzoic acid methyl esterBenzoic acid, 4-hydroxy-3-nitro-, methyl esterEINECS 202-755-3NSC 28667BRN 2115197DTXSID70591973-10-00-00378 (Beilstein Handbook Reference)RefChem:566016DTXCID5049106202-755-399-42-3

Weitere Namen anzeigen

AURORA 6897RARECHEM AL BF 0172TIMTEC-BB SBB000362Methyl 3-nitro-4-hydroMethyl3-Nitro-4-HydroBenzoateMethyl 4-Hydro-3-Nitrobenzoate3-nitro-4-hydroxymethylbenzoate

Methyl 3-nitro-4-hydroxybenzoateMFCD00014695NSC-28667Methyl 3-nitro-4-hydroxy toluateMethyl4-Hydroxy-3-nitrobenzoate3-NITRO-4-HYDROXYBENZOIC ACID METHYL ESTERDVQ75MEJ5YSCHEMBL531728

Datenbank-Bezeichner

CAS: 99-42-3
PubChem CID: 66835
DTXSID: DTXSID7059197
UNII: DVQ75MEJ5Y
EC Number: 202-755-3
Nikkaji: J182.132F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 92,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 236

Physikochemische Eigenschaften

Schmelzpunkt: 74 · 74-76°C
Siedepunkt: 346.25 °C · 346.25°C (rough estimate)
Dichte: 1.2569 · 1.2569 (rough estimate)
Brechungsindex: 1.4476 · 1.4476 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 5.38 · 5.38±0.14(Predicted)
Aggregatzustand: solid
Farbe: Yellow
BRN: 2115197 · 2115197
CAS Datenbank: 99 · 99-42-3(CAS DataBase Reference)
NIST chemische Informationen: -4 · Methyl-4-hydroxy-3-nitrobenzoate(99-42-3)
EPA chemische Informationen: 4 · Benzoic acid, 4-hydroxy-3-nitro-, methyl ester (99-42-3)

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 (85.7%): 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 7 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

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (85.7%)

Regulatorische Informationen

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Sicherheitsdaten

tsca: TSCA listed
hs_code: 2918300090
RTECS-Nr.: DH2528400
risk_code: 36/37/38
safety_code: 26-36/37/39

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 4-hydroxy-3-nitro-, methyl ester: ACTIVE

Anwendungen

Verwenden4-alkoxy-3-nitrobenzoic acids were obtained by the alkylation of methyl 4-hydroxy-3-nitrobenzoate with corresponding n-alkylbromides in 3-pentanone.