CAS 91371-12-9 4,4'-Dibromo-2,2'-dinitro-1,1'-biphenyl (HCID 10046648)

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Basic information

CAS: 91371-12-9
Standard SMILES: O=[N+]([O-])c1cc(Br)ccc1-c1ccc(Br)cc1[N+](=O)[O-]
InChIKey: REUCYFQYHWKXPH-UHFFFAOYSA-N
Molecular formula: C12H6Br2N2O4
Average molar mass: 401.99 g/mol
Monoisotopic mass: 399.86943087

Names & identifiers

Preferred name: 4,4'-Dibromo-2,2'-dinitro-1,1'-biphenyl
IUPAC: 4-bromo-1-(4-bromo-2-nitrophenyl)-2-nitrobenzene
English name: 4,4'-dibroMo-2,2'-dinitrobiphenyl
Molecular formula: C12H6Br2N2O4
Molecular weight: 401.99

Names & synonyms

91371-12-94,4'-Dibromo-2,2'-dinitro-1,1'-biphenyl4,4'-dibromo-2,2'-dinitrobiphenyl1,1'-Biphenyl, 4,4'-dibromo-2,2'-dinitro-4-bromo-1-(4-bromo-2-nitrophenyl)-2-nitrobenzeneMFCD14582984C12H6Br2N2O4SCHEMBL204357DTXSID30434738AB9025SY0386584,4 inverted exclamation mark -Dibromo-2,2 inverted exclamation mark -dinitrobiphenyl

Show more names

4,4'-Dibrom-2,2'-dinitro-biphenyl

4-bromo-1-(4-bromo-2-nitro-phenyl)-2-nitro-benzene4,4'-Dibrom-2,2'-dinitrodiphenylAKOS0168451724,4'-Dibromo-2,2'-dinitro-biphenylDS-7196DB-1231664,4'-Dibromo-2,2'-dinitrobiphenyl, 97%CS-0157157

Database identifiers

CAS: 91371-12-9
PubChem CID: 10046648
DTXSID: DTXSID30434738
EC Number: 694-376-9
Nikkaji: J3.424.753F

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 91.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 20
Formal charge: 0
Complexity: 349

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

Physicochemical properties

Melting point: 145 · 145-150°C
Boiling point: 452.9 · 452.9±40.0 °C(Predicted)
Density: 1.907 · 1.907±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
Appearance: Light yellow to yellow Solid
InChI: 1S/C12H6Br2N2O4/c13-7-1-3-9(11(5-7)15(17)18)10-4-2-8(14)6-12(10)16(19)20/h1-6H
InChIKey: REUCYFQYHWKXPH-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1cc(Br)ccc1-c2ccc(Br)cc2[N+]([O-])=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07,GHS09

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P391, 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.