1,2-Dimethoxy-4,5-dinitrobenzene

HCID 222989

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Basic information

CAS: 3395-03-7
Standard SMILES: COc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1OC
InChIKey: WFDHPWTYKOAFBJ-UHFFFAOYSA-N
Molecular formula: C8H8N2O6
Average molar mass: 228.16 g/mol
Monoisotopic mass: 228.03823598

Names & identifiers

Preferred name: 1,2-Dimethoxy-4,5-dinitrobenzene
IUPAC: 1,2-dimethoxy-4,5-dinitrobenzene
English name: 1,2-DIMETHOXY-4,5-DINITROBENZENE
Molecular formula: C8H8N2O6
Molecular weight: 228.16

Names & synonyms

1,2-Dimethoxy-4,5-dinitrobenzene3395-03-7DTXSID70278794RefChem:1052278DTXCID402299501,2-dimethoxy-4,5-dinitro-benzene4,5-Dinitro veratrole4,5-dinitroveratroleBenzene, 1,2-dimethoxy-4,5-dinitro-MFCD00082695C8H8N2O64,5-dimethoxy-1,2-dinitrobenzene

Show more names

186037NSC 46825NSC 10114NSC 93402AKOS 906981,2-Dimethyl-4,5-dinitrobenzene1，2-Dimethoxy-4，5-dinitrobenzen4,5-Dinitro-1,2-dimethoxybenzene

NSC934024,5-Dinitroveratrolghl.PD_Mitscher_leg0.933SCHEMBL210330CHEMBL1888766SCHEMBL29800558ALBB-036241NSC10114

Database identifiers

CAS: 3395-03-7
PubChem CID: 222989
DTXSID: DTXSID70278794
ChEMBL: CHEMBL1888766
EC Number: 678-722-6
Nikkaji: J191.488J

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 110 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 245

Experimental & physicochemical properties

SpringerMaterials PropertiesSurface tension

Physicochemical properties

Melting point: 131 · 131-134°C
Boiling point: 410.4 · 410.4±40.0 °C(Predicted)
Density: 1.416 · 1.416±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: Powder
color: Yellow
BRN: 2055812 · 2055812
InChI: InChI=1S/C8H8N2O6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2/h3-4H,1-2H3
InChIKey: WFDHPWTYKOAFBJ-UHFFFAOYSA-N
SMILES: C1(OC)=CC([N+]([O-])=O)=C([N+]([O-])=O)C=C1OC
CAS DataBase Reference: 3395 · 3395-03-7(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H302+H312+H332-H315
Precautionary statements: 280 · P280-P301+P312-P362+P364
Hazard Codes: Xi
Risk Statements: 5 · 5-20/21/22
Safety Statements: 22 · 22-36/37/39
RIDADR: 2811 · 2811
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2909309090 · 2909309090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.