3,5-dibromo-2-hydroxybenzaldehyde

• ChemBase ID: 78787
• Molecular Formular: C7H4Br2O2
• Molecular Mass: 279.91346
• Monoisotopic Mass: 277.85780337
• SMILES: O=Cc1cc(cc(c1O)Br)Br
• Canonical SMILES: O=Cc1cc(Br)cc(c1O)Br
• InChI: InChI=1S/C7H4Br2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H
• InChIKey: JHZOXYGFQMROFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-2-hydroxybenzaldehyde
• IUPAC Traditional name: 3,5-dibromsalicylaldehyd
• Synonyms: 3,5-dibromo-2-hydroxybenzaldehyde; 3,5-Dibromosalicylaldehyde; 3,5-Dibromo-2-hydroxybenzaldehyde; 3,5-DIBROMOSALICYLADEHYDE; 3,5-二溴水杨醛

Database IDs

• CAS Number: 90-59-5
• EC Number: 202-003-4
• MDL Number: MFCD00003318
• Beilstein Number: 1424739
• Merck Index: 143027
• PubChem SID: 162043550; 24847478
• PubChem CID: 7024

CALCULATED PROPERTIES

• Acid pKa: 6.6248565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5385466
• LogD (pH = 7.4): 2.7483041
• Log P: 3.569688
• Molar Refractivity: 49.8685 cm^3
• Polarizability: 18.89194 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-84°C; 82-83.5 °C(lit.)

Safety Information

• Storage Warning: Air Sensitive
• RTECS: CU5609000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%; 98%
• Linear Formula: Br2C6H2-2-(OH)CHO

DETAILS

MP Biomedicals - 05205925

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 122130

Packaging
10 g in glass bottle