4-tert-Butyl-2,6-dinitroanisole

HCID 4252602

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Basic information

CAS: 77055-30-2
Standard SMILES: COc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]
InChIKey: OPKICKIJGJZVTG-UHFFFAOYSA-N
Molecular formula: C11H14N2O5
Average molar mass: 254.24 g/mol
Monoisotopic mass: 254.09027155

Names & identifiers

Preferred name: 4-tert-Butyl-2,6-dinitroanisole
IUPAC: 5-tert-butyl-2-methoxy-1,3-dinitrobenzene
English name: 4-tert-Butyl-2,6-dinitroanisole
Molecular formula: C11H14N2O5
Molecular weight: 254.24

Names & synonyms

77055-30-24-tert-Butyl-2,6-dinitroanisole5-tert-butyl-2-methoxy-1,3-dinitrobenzene5-(tert-Butyl)-2-methoxy-1,3-dinitrobenzene2,6-dinitro-4-tert-butylanisoleMFCD001855965-(1,1-Dimethylethyl)-2-methoxy-1,3-dinitrobenzene5-tert-butyl-2-methoxy-1,3-dinitro-benzeneC11H14N2O5Benzene, 5-(1,1-dimethylethyl)-2-methoxy-1,3-dinitro-SCHEMBL6898622,6-dinitro-4-tertbutylanisole

Show more names

4-tert-butyl-2,6-dintroanisole4-TERT-BUTYL-2 6-DINITROANISOLE 984-tert-butyl-2,6-dinitrophenyl methyl ether

DTXSID80401253OPKICKIJGJZVTG-UHFFFAOYSA-NAKOS015917543FB699694-tert-Butyl-2,6-dinitroanisole, 98%AS-92330SY474154DB-107760

Database identifiers

CAS: 77055-30-2
PubChem CID: 4252602
DTXSID: DTXSID80401253
Nikkaji: J449.651E

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 101 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 304

Physicochemical properties

Melting point: 97 · 97-101 °C (lit.)
form: solid
InChI: InChI=1S/C11H14N2O5/c1-11(2,3)7-5-8(12(14)15)10(18-4)9(6-7)13(16)17/h5-6H,1-4H3
InChIKey: OPKICKIJGJZVTG-UHFFFAOYSA-N
SMILES: C1([N+]([O-])=O)=CC(C(C)(C)C)=CC([N+]([O-])=O)=C1OC
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids