3,5-dibromobenzaldehyde

• ChemBase ID: 70628
• Molecular Formular: C7H4Br2O
• Molecular Mass: 263.91406
• Monoisotopic Mass: 261.86288875
• SMILES: C(=O)c1cc(cc(c1)Br)Br
• Canonical SMILES: O=Cc1cc(Br)cc(c1)Br
• InChI: InChI=1S/C7H4Br2O/c8-6-1-5(4-10)2-7(9)3-6/h1-4H
• InChIKey: ZLDMZIXUGCGKMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromobenzaldehyde
• IUPAC Traditional name: 3,5-dibromobenzaldehyde
• Synonyms: 3,5-Dibromobenzaldehyde; 3,5-Dibromobenzaldehyde; 3,5-二溴苯甲醛

Database IDs

• CAS Number: 56990-02-4
• EC Number: 000-000-0
• MDL Number: MFCD00156887
• Beilstein Number: 2573432
• PubChem SID: 24873818; 162036343
• PubChem CID: 622077

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2232535
• LogD (pH = 7.4): 3.2232535
• Log P: 3.2232535
• Molar Refractivity: 47.8876 cm^3
• Polarizability: 18.15252 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-88 °C(lit.); 89.7-91.5°C; 89-93°C

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Light Sensitive/Air Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36/37/39-45; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95+%; 98%
• Linear Formula: Br2C6H3CHO

DETAILS

Sigma Aldrich - 515396

Packaging
5 g in glass bottle
Application
Reactant involved in:
• Suzuki-Miyaura cross-coupling reactions1
• Synthesis of blue fluorescent dye derivatives for organic light emitting diodes2
• Sharpless kinetic resolution for the formation of Baylis-Hillman enal adducts3
• Synthesis of podophyllotoxin mimetic pyridopyrazoles as anticancer agents4
• Allylic alkylation5
• Synthesis of C2-symmetric biphosphine ligand I6