CAS 16696-65-4 1,11-Dibromoundecane (HCID 85551)

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Basic information

CAS: 16696-65-4
Standard SMILES: BrCCCCCCCCCCCBr
InChIKey: SIBVHGAPHVRHMJ-UHFFFAOYSA-N
Molecular formula: C11H22Br2
Average molar mass: 314.1 g/mol
Monoisotopic mass: 312.0088249

Names & identifiers

Preferred name: 1,11-Dibromoundecane
IUPAC: 1,11-dibromoundecane
English name: 1,11-Dibromoundecane
Molecular formula: C11H22Br2
Molecular weight: 314.1

Names & synonyms

1,11-Dibromoundecane16696-65-4Undecane, 1,11-dibromo-Undecamethylene dibromideDTXSID60168211EINECS 240-745-0RefChem:71176DTXCID0090702240-745-0SIBVHGAPHVRHMJ-UHFFFAOYSA-NMFCD00000224SCHEMBL771766

Show more names

1,11-DIBROM-UNDECAN1,11-Dibromodedecane1,11-Dibromoundecane>Undecane, 1,11-dibromo-1,11-DIBROMOUNDECANE, 98+%1,11-Undecanediyl dibromideUNDECAMETHYLENE DIBROMIDE TECH1,11-Dibromoundecane,Undecamethylene dibromide

1,11-Dibromoundecane, >=98%AKOS015836172AS-57927SY051439D24871,11-Dibromoundecane, purum, >=98.0% (GC)1,11-dibromo-undecaneC11H22Br2

Database identifiers

CAS: 16696-65-4
PubChem CID: 85551
DTXSID: DTXSID60168211
UNII: SZ575986VQ
EC Number: 240-745-0
Nikkaji: J29.161G

Properties

Computed structural properties

XLogP: 6.4
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 10
Heavy atoms: 13
Formal charge: 0
Complexity: 74.2

Physicochemical properties

Melting point: -10.6 °C · -10.6 °C (lit.)
Boiling point: 190 · 190-192 °C/18 mmHg (lit.)
Density: 1.335 g/mL · 1.335 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.491(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
form: clear liquid
color: Colorless to Orange to Green
Specific Gravity: 1.335 · 1.335
BRN: 1740980 · 1740980
InChI: InChI=1S/C11H22Br2/c12-10-8-6-4-2-1-3-5-7-9-11-13/h1-11H2
InChIKey: SIBVHGAPHVRHMJ-UHFFFAOYSA-N
SMILES: C(Br)CCCCCCCCCCBr
CAS DataBase Reference: 16696 · 16696-65-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES

Safety & regulation

Safety data

PPE: Eyeshields, Gloves
wgk: 3
hs_code: 2903.39.2050
safety_code: 24/25
Storage Class: 10 - Combustible liquids

Chemistry & industry

Applications · 1 item

Uses1,11-Dibromoundecane was used in preparation of:thermotropic main-chain polyether and has been studied by variable-temperature solid-state 13C NMR spectroscopydiscotic side group liquid crystal polymer based on poly(methyl methacrylate)self-assembled monolayer (SAM) substrate, 11-(mercaptoundecyl)triethylene glycolSAM of a ferrocene (Fc)-porphyrin (P)-C60 triad on a gold electrode