3,5-dibromo-2-methoxybenzaldehyde

• ChemBase ID: 28199
• Molecular Formular: C8H6Br2O2
• Molecular Mass: 293.94004
• Monoisotopic Mass: 291.87345343
• SMILES: c1(c(c(cc(c1)Br)Br)OC)C=O
• Canonical SMILES: O=Cc1cc(Br)cc(c1OC)Br
• InChI: InChI=1S/C8H6Br2O2/c1-12-8-5(4-11)2-6(9)3-7(8)10/h2-4H,1H3
• InChIKey: NJFNLMDSRHQQNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-2-methoxybenzaldehyde
• IUPAC Traditional name: 3,5-dibromo-2-methoxybenzaldehyde
• Synonyms: 3,5-Dibromo-2-methoxybenzaldehyde; 3,5-Dibromo-2-methoxybenzaldehyde; 3,5-二溴-2-甲氧基苯甲醛

Database IDs

• CAS Number: 61657-65-6
• MDL Number: MFCD02093682
• PubChem SID: 24873841; 160991506
• PubChem CID: 1494335

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.065582
• LogD (pH = 7.4): 3.065582
• Log P: 3.065582
• Molar Refractivity: 54.3508 cm^3
• Polarizability: 20.721052 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 96°C; 93-96 °C(lit.)
• Hydrophobicity(logP): 3.325

Safety Information

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

Product Information

• Purity: 95%; 97%
• Linear Formula: Br2C6H2(OCH3)CHO

DETAILS

Sigma Aldrich - 515744

Packaging
5 g in glass bottle