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HCID 10859633Erstellt: 27. Oktober 2026

4-(Benzyloxy)-5-methoxy-2-nitrobenzoic acid

2-(Benzyloxy)-5-carboxy-4-nitroansole · 4-Benzyloxy-3-Methoxy-6-nitrobenzoic acid · 4-Benzyloxy-5-methoxy-2-nitro-benzoic acid · 2-Nitro-4-(benzyloxy)-5-methoxybenzoic acid · 5-Methoxy-2-nitro-4-(phenylMethyloxy)benzoic acid · Benzoic acid, 5-Methoxy-2-nitro-4-(phenylMethoxy)- · 2-(Benzyloxy)-5-carboxy-4-nitroansole, 5-(Benzyloxy)-2-carboxy-4-methoxynitroben · 2-(Benzyloxy)-5-carboxy-4-nitroansole, 5-(Benzyloxy)-2-carboxy-4-methoxynitrobenzene

https://huagongshe.com/de/chemical/10859633

Molekülstruktur von 4-(Benzyloxy)-5-methoxy-2-nitrobenzoic acid

Identifikatoren & physikalische Daten

CAS No.	60547-92-4
Summenformel	C15H13NO6
Durchschnittliche Molmasse	303,27 g/mol
Monoisotopische Masse	303,07428714 g/mol
SMILES	COc1cc(C(=O)O)c([N+](=O)[O-])cc1OCc1ccccc1
InChIKey	VTHHRADLOLKTLD-UHFFFAOYSA-N
PubChem CID	10859633
EC No.	629-954-1
DTXSID	DTXSID60446208

Chemische & physikalische Eigenschaften

XLogP	2,7
Polarare Oberfläche (TPSA)	102
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	6
Frei drehbare Bindungen	5
Schwere Atome	22
Formalladung	0
Komplexität	390
SpringerMaterials Properties	Chemical shift
Schmelzpunkt	192 °C
Siedepunkt	504.4±50.0 °C(Predicted)
Dichte	1.362±0.06 g/cm3(Predicted)
Lagerbedingungen	Sealed in dry,Room Temperature
pKa (Säurekonstante)	2.34±0.25(Predicted)
InChI	InChI=1S/C15H13NO6/c1-21-13-7-11(15(17)18)12(16(19)20)8-14(13)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,17,18)
InChIKey	VTHHRADLOLKTLD-UHFFFAOYSA-N
SMILES	C(O)(=O)C1=CC(OC)=C(OCC2=CC=CC=C2)C=C1[N+]([O-])=O

Sicherheit & Vorschriften

GHS-Einstufung	WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Skin Irrit. 2 (100%)
Zollcode	2921490090

4-(Benzyloxy)-5-methoxy-2-nitrobenzoic acid

CAS No.

60547-92-4

Summenformel

C15H13NO6

Durchschnittliche Molmasse

303,27 g/mol

Monoisotopische Masse

303,07428714 g/mol

SMILES

COc1cc(C(=O)O)c([N+](=O)[O-])cc1OCc1ccccc1

InChIKey

VTHHRADLOLKTLD-UHFFFAOYSA-N

PubChem CID

10859633

EC No.

629-954-1

DTXSID

DTXSID60446208

Chemische & physikalische Eigenschaften

XLogP

2,7

Polarare Oberfläche (TPSA)

102

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

390

SpringerMaterials Properties

Chemical shift

Schmelzpunkt

192 °C

Siedepunkt

504.4±50.0 °C(Predicted)

Dichte

1.362±0.06 g/cm3(Predicted)

Lagerbedingungen

Sealed in dry,Room Temperature

pKa (Säurekonstante)

2.34±0.25(Predicted)

InChI

InChI=1S/C15H13NO6/c1-21-13-7-11(15(17)18)12(16(19)20)8-14(13)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,17,18)

InChIKey

VTHHRADLOLKTLD-UHFFFAOYSA-N

SMILES

C(O)(=O)C1=CC(OC)=C(OCC2=CC=CC=C2)C=C1[N+]([O-])=O

Sicherheit & Vorschriften

GHS-Einstufung

WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard Classes and Categories

Skin Irrit. 2 (100%)

Zollcode

2921490090