3,5-dibromo-2-hydroxy-4-methoxybenzaldehyde

• ChemBase ID: 151827
• Molecular Formular: C8H6Br2O3
• Molecular Mass: 309.93944
• Monoisotopic Mass: 307.86836805
• SMILES: COc1c(cc(c(c1Br)O)C=O)Br
• Canonical SMILES: O=Cc1cc(Br)c(c(c1O)Br)OC
• InChI: InChI=1S/C8H6Br2O3/c1-13-8-5(9)2-4(3-11)7(12)6(8)10/h2-3,12H,1H3
• InChIKey: SWPANPHWQRNQGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-2-hydroxy-4-methoxybenzaldehyde
• IUPAC Traditional name: 3,5-dibromo-2-hydroxy-4-methoxybenzaldehyde
• Synonyms: 3,5-Dibromo-2-hydroxy-4-methoxybenzaldehyde; 3,5-二溴-2-羟基-4-甲氧基苯甲醛

Database IDs

• CAS Number: 117238-61-6
• MDL Number: MFCD00457769
• PubChem SID: 24880071; 162245973
• PubChem CID: 3506623

CALCULATED PROPERTIES

• Acid pKa: 6.561028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3761659
• LogD (pH = 7.4): 2.5401042
• Log P: 3.4120169
• Molar Refractivity: 56.3317 cm^3
• Polarizability: 21.46276 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-101 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6HBr2CHOOCH3OH

DETAILS

Sigma Aldrich - 563021

Packaging
25 g in glass bottle