2-bromo-4-methylbenzaldehyde

• ChemBase ID: 68951
• Molecular Formular: C8H7BrO
• Molecular Mass: 199.04458
• Monoisotopic Mass: 197.96802684
• SMILES: C(=O)c1c(cc(cc1)C)Br
• Canonical SMILES: O=Cc1ccc(cc1Br)C
• InChI: InChI=1S/C8H7BrO/c1-6-2-3-7(5-10)8(9)4-6/h2-5H,1H3
• InChIKey: MUZMDYCVUCMIDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methylbenzaldehyde
• IUPAC Traditional name: 2-bromo-4-methylbenzaldehyde
• Synonyms: 2-Bromo-4-methylbenzaldehyde; 2-bromo-p-tolualdehyde; 2-Bromo-4-methylbenzaldehyde; 2-溴-对甲苯甲醛; 2-溴-4-甲基苯甲醛

Database IDs

• CAS Number: 824-54-4
• MDL Number: MFCD04039890
• PubChem SID: 162034681; 24880229
• PubChem CID: 4645292

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9679222
• LogD (pH = 7.4): 2.9679222
• Log P: 2.9679222
• Molar Refractivity: 45.306 cm^3
• Polarizability: 16.79349 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-35 °C(lit.); 33-37°C
• Flash Point: >110°C(230°F)
• Hydrophobicity(logP): 2.98

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%
• Grade: technical grade
• Linear Formula: Br(CH3)C6H3CHO

DETAILS

Sigma Aldrich - 565334

Packaging
1 g in glass bottle
Application
Reactant involved in:
• Carbonylative Stille couplings followed by isomerization and intramolecular Heck reactions1
• Knoevenagel condensation2
• Cyclization of N-(α-methyl-p-methoxybenzyl)-imino-esters3
• Imination and oxidative heterocyclization / carbonylation4
• Intramolecular amination5
• Intermolecular and intramolecular hydroacylation of alkenes by aromatic aldehydes6