5-bromo-2-ethoxybenzaldehyde

• ChemBase ID: 26019
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: c1(c(ccc(c1)Br)OCC)C=O
• Canonical SMILES: CCOc1ccc(cc1C=O)Br
• InChI: InChI=1S/C9H9BrO2/c1-2-12-9-4-3-8(10)5-7(9)6-11/h3-6H,2H2,1H3
• InChIKey: NFCBVQSSJAXEJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-ethoxybenzaldehyde
• IUPAC Traditional name: 5-bromo-2-ethoxybenzaldehyde
• Synonyms: 5-Bromo-2-ethoxybenzaldehyde; 5-Bromo-2-ethoxybenzaldehyde; 5-溴-2-乙氧基苯甲醛

Database IDs

• CAS Number: 79636-94-5
• MDL Number: MFCD00016600
• Beilstein Number: 3244183
• PubChem SID: 24873842; 160989326
• PubChem CID: 144901

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6536374
• LogD (pH = 7.4): 2.6536374
• Log P: 2.6536374
• Molar Refractivity: 51.4766 cm^3
• Polarizability: 19.42472 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-71°C; 68-71 °C(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H3(OC2H5)CHO