Methyl 3-methoxy-4-nitrobenzoate

HCID 287308

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 5081-37-8
Standard SMILES: COC(=O)c1ccc([N+](=O)[O-])c(OC)c1
InChIKey: PVVFEPFLFHDHHK-UHFFFAOYSA-N
Molecular formula: C9H9NO5
Average molar mass: 211.17 g/mol
Monoisotopic mass: 211.04807239

Names & identifiers

Preferred name: Methyl 3-methoxy-4-nitrobenzoate
IUPAC: methyl 3-methoxy-4-nitrobenzoate
English name: Methyl 3-methoxy-4-nitrobenzoate
Molecular formula: C9H9NO5
Molecular weight: 211.17

Names & synonyms

Methyl 3-methoxy-4-nitrobenzoate5081-37-8MFCD000519673-Methoxy-4-nitrobenzoic acid methyl esterBenzoic acid, 3-methoxy-4-nitro-, methyl esterBenzoic acid, 5-methoxy-4-nitro-, methyl(ester)methyl3-methoxy-4-nitrobenzoateNSC147082SCHEMBL310574orb3144107DTXSID80301880methyl 3-methoxy-4-nitro-benzoate

Show more names

3-methoxy-2-methyl-4-nitrobenzoateMETHYL 3-METHOXY-4-NITROBENZENECARBOXYLATE

ALBB-035782SBB064680TYD-03446AKOS005072817CS-W015063FA-0711FM66884NSC-147082

Database identifiers

CAS: 5081-37-8
PubChem CID: 287308
DTXSID: DTXSID80301880
Nikkaji: J410.617B

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 81.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 249

Physicochemical properties

Melting point: 86 · 86-88°C
Boiling point: 350.7 · 350.7±27.0 °C(Predicted)
Density: 1.294 · 1.294±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Appearance: Light yellow to yellow Solid
BRN: 2856207 · 2856207
CAS DataBase Reference: 5081 · 5081-37-8(CAS DataBase Reference)
NIST Chemistry Reference: 3 · Methyl 3-methoxy-4-nitrobenzoate(5081-37-8)
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2921490090 · 2921490090

Safety & regulation

Safety data

hs_code: 2921490090
hazard_code: Xi
hazard_class: IRRITANT

Chemistry & industry

Upstream & downstream products

Upstream raw materials

3-Methoxy-4-nitrobenzoic acid 3-Hydroxy-4-nitrobenzoic acid 5-Methyl-2-nitroanisole Methyl 3-hydroxy-4-nitrobenzoate Methanol Methyl 3-methoxybenzoate Dimethyl sulfate Iodomethane

Downstream products

3-Methoxy-4-nitrobenzaldehyde 4-Iodo-3-methoxybenzenecarboxylic acid Methyl 5-methoxy-2-nitrobenzoate Methyl 4-amino-3-methoxybenzoate

Suppliers100 total

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

北京福源坊科技有限公司010-57903446 15869909019 · [email protected]

上海衡新化工科技有限公司13917104483; 13917104483 · [email protected]

上海艾澜医药有限公司021-58099609-8008 13816260319 · [email protected]

南京翔睿科技有限公司021-021-00000000 15715199582

Related reactions

39 records

New reaction record

HRID 94356 reaction equation

HRID 94356As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 107787 reaction equation

HRID 107787As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 159763 reaction equation

HRID 159763As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 166255 reaction equation

HRID 166255As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 171205 reaction equation

HRID 171205As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 350365 reaction equation

HRID 350365As reactantuspto-grants-2007_02

HRID 354303 reaction equation

HRID 354303As reactantuspto-grants-2004_06

HRID 419334 reaction equation

HRID 419334As reactantuspto-grants-2012_01

Compound notes

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