[bromo(dimethylamino)boranyl]dimethylamine

• ChemBase ID: 151576
• Molecular Formular: C4H12BBrN2
• Molecular Mass: 178.86648
• Monoisotopic Mass: 178.02769079
• SMILES: B(N(C)C)(N(C)C)Br
• Canonical SMILES: BrB(N(C)C)N(C)C
• InChI: InChI=1S/C4H12BBrN2/c1-7(2)5(6)8(3)4/h1-4H3
• InChIKey: UBDPZBLACZIAPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [bromo(dimethylamino)boranyl]dimethylamine
• IUPAC Traditional name: [bromo(dimethylamino)boranyl]dimethylamine
• Synonyms: 1-Bromo-N,N,N′,N′-tetramethylboranediamine; Bromobis(dimethylamino)borane; 双(二甲氨基)硼烷溴

Database IDs

• CAS Number: 6990-27-8
• MDL Number: MFCD00464744
• PubChem SID: 24871286; 162245729
• PubChem CID: 138894

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0201368
• LogD (pH = 7.4): 1.0855982
• Log P: 1.0865
• Molar Refractivity: 36.522 cm^3
• Polarizability: 15.787058 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 20-28 °C/0.5 mmHg(lit.)
• Flash Point: 127.4 °F; 53 °C
• Density: 1.259 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.478(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3398
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 1
• Risk Statements: 10-14-34
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H260-H314
• GHS Precautionary statements: P223-P231 + P232-P280-P305 + P351 + P338-P370 + P378-P422
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3398 4.3/PG 1
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 97%
• Linear Formula: [(CH3)2N]2BBr

DETAILS

Sigma Aldrich - 476668

Packaging
10 mL in glass bottle
Application
Reactant involved in:
• Intramolecular cyclization1
• Oxidative addition for synthesis of platinum boryl phosphine bromo complexes2
• Synthesis of fluorenyltripyrazolylborate ligands3
• Preparation of rigid-backbone conjugated polymers4
• Conversion of epoxides to halohydrins5