3,4,5-Trimethoxy-2-nitrobenzoic acid

HCID 97116

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Basic information

CAS: 66907-52-6
Standard SMILES: COc1cc(C(=O)O)c([N+](=O)[O-])c(OC)c1OC
InChIKey: VPVAFLFJAAPHKI-UHFFFAOYSA-N
Molecular formula: C10H11NO7
Average molar mass: 257.2 g/mol
Monoisotopic mass: 257.05355169

Names & identifiers

Preferred name: 3,4,5-Trimethoxy-2-nitrobenzoic acid
IUPAC: 3,4,5-trimethoxy-2-nitrobenzoic acid
English name: 3,4,5-TRIMETHOXY-2-NITROBENZOIC ACID
Molecular formula: C10H11NO7
Molecular weight: 257.2

Names & synonyms

3,4,5-Trimethoxy-2-nitrobenzoic acid66907-52-6EINECS 266-518-6DTXSID60217056NSC 100936RefChem:485720DTXCID60139547266-518-62-Nitro-3,4,5-trimethoxybenzoic acidNSC100936Benzoic acid, 3,4,5-trimethoxy-2-nitro-MFCD00017005

Show more names

NSC-100936C10H11NO73,4,5-TRIMETHOXY-2-NITROBENZOICACID3,4,5-trimethoxy-2-nitro-benzoic acidMaybridge1_001377NCIStruc1_000891NCIStruc2_000665Oprea1_356177

Database identifiers

CAS: 66907-52-6
PubChem CID: 97116
DTXSID: DTXSID60217056
ChEMBL: CHEMBL1490438
EC Number: 266-518-6
Nikkaji: J310.167C

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 111 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 316

Experimental & physicochemical properties

Solubility>38.6 [ug/mL] (The mean of the results at pH 7.4)

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 166 °C · 166 °C
Boiling point: 440 · 440.0±45.0 °C(Predicted)
Density: 1.384 · 1.384±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 2.22 · 2.22±0.25(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.