3-bromo-4-methoxybenzaldehyde

• ChemBase ID: 12387
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: c1c(c(cc(c1)C=O)Br)OC
• Canonical SMILES: O=Cc1ccc(c(c1)Br)OC
• InChI: InChI=1S/C8H7BrO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-5H,1H3
• InChIKey: QMPNFQLVIGPNEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-bromo-4-methoxybenzaldehyde
• Synonyms: 3-Bromo-4-methoxybenzaldehyde; 3-Bromo-p-anisaldehyde; 3-Bromo-4-methoxybenzaldehyde; 3-溴-对茴香醛; 3-溴-4-甲氧基苯甲醛

Database IDs

• CAS Number: 34841-06-0
• EC Number: 252-241-8
• MDL Number: MFCD00016599
• Beilstein Number: 1636939
• PubChem SID: 160975694; 24865781
• PubChem CID: 98662

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2968295
• LogD (pH = 7.4): 2.2968295
• Log P: 2.2968295
• Molar Refractivity: 46.728 cm^3
• Polarizability: 17.622038 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-53°C; 51-53°C; 51-54 °C(lit.)
• Boiling Point: 108-110°C/1mm

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, AIR SENSITIVE
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H3(OCH3)CHO

DETAILS

Sigma Aldrich - 412015

Packaging
5, 25 g in glass bottle