4-(2-bromoethoxy)-3-methoxybenzaldehyde

• ChemBase ID: 139585
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: COc1cc(ccc1OCCBr)C=O
• Canonical SMILES: BrCCOc1ccc(cc1OC)C=O
• InChI: InChI=1S/C10H11BrO3/c1-13-10-6-8(7-12)2-3-9(10)14-5-4-11/h2-3,6-7H,4-5H2,1H3
• InChIKey: VFSWCDPTQADMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoethoxy)-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-(2-bromoethoxy)-3-methoxybenzaldehyde
• Synonyms: 4-(2-Bromoethoxy)-3-methoxybenzaldehyde; 4-(2-溴乙氧基)-3-甲氧基苯甲醛

Database IDs

• CAS Number: 99070-23-2
• MDL Number: MFCD00021060
• PubChem SID: 162233833; 24881697
• PubChem CID: 16087294

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2203908
• LogD (pH = 7.4): 2.2203908
• Log P: 2.2203908
• Molar Refractivity: 57.8952 cm^3
• Polarizability: 21.897587 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-70 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: BrCH2CH2OC6H3(OCH3)CHO

DETAILS

Sigma Aldrich - 597473

Packaging
1 g in glass bottle