4-bromobenzaldehyde

• ChemBase ID: 89425
• Molecular Formular: C7H5BrO
• Molecular Mass: 185.018
• Monoisotopic Mass: 183.95237678
• SMILES: O=Cc1ccc(cc1)Br
• Canonical SMILES: O=Cc1ccc(cc1)Br
• InChI: InChI=1S/C7H5BrO/c8-7-3-1-6(5-9)2-4-7/h1-5H
• InChIKey: ZRYZBQLXDKPBDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobenzaldehyde
• IUPAC Traditional name: benzaldehyde, 4-bromo-
• Synonyms: 4-Bromobenzaldehyde 98%; p-BROMOBENZALDEHYDE; 4-bromobenzaldehyde; 4-Bromobenzaldehyde; 4-溴苯甲醛

Database IDs

• CAS Number: 1122-91-4
• EC Number: 214-365-0
• MDL Number: MFCD00003377
• Beilstein Number: 507100
• PubChem SID: 162076305; 24891856
• PubChem CID: 70741

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4545007
• LogD (pH = 7.4): 2.4545007
• Log P: 2.4545007
• Molar Refractivity: 40.2648 cm^3
• Polarizability: 15.051691 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-58 °C(lit.); 55-58°C; 55-58°C
• Boiling Point: 66-68°C/2mm; 66-68°C/2mm
• Flash Point: 108°C; 108°C(226°F); 109 °C; 228.2 °F

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon
• RTECS: CU4810000
• European Hazard Symbols: X; Irritant (Xi); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38; 22-36/37/38-43; R:36/37/38
• Safety Statements: 26-36/37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H334-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 99%
• Grade: ReagentPlus®
• Linear Formula: BrC6H4CHO

DETAILS

MP Biomedicals - 05214372

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B57400

Application
Employed in palladium-catalyzed mono- and bis-arylation of 3,4-(ethylenedioxy)thiophenes.1 Also used in a cross-coupling study with potassium vinyltrifluoroborate.2
Packaging
10, 25, 100 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC