3,5-dibromo-4-hydroxybenzaldehyde

• ChemBase ID: 58613
• Molecular Formular: C7H4Br2O2
• Molecular Mass: 279.91346
• Monoisotopic Mass: 277.85780337
• SMILES: c1c(c(c(cc1C=O)Br)O)Br
• Canonical SMILES: O=Cc1cc(Br)c(c(c1)Br)O
• InChI: InChI=1S/C7H4Br2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H
• InChIKey: SXRHGLQCOLNZPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-4-hydroxybenzaldehyde
• IUPAC Traditional name: 3,5-dibromo-4-hydroxybenzaldehyde
• Synonyms: 3,5-Dibromo-4-hydroxybenzaldehyde; 3,5-Dibromo-4-hydroxybenzaldehyde; 3,5-二溴-4-羟基苯甲醛

Database IDs

• CAS Number: 2973-77-5
• EC Number: 221-017-1
• MDL Number: MFCD00016980
• Beilstein Number: 1948512
• PubChem SID: 24868761; 162063376
• PubChem CID: 18100

CALCULATED PROPERTIES

• Acid pKa: 4.6327763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0239525
• LogD (pH = 7.4): 0.9335719
• Log P: 2.919688
• Molar Refractivity: 49.8685 cm^3
• Polarizability: 18.896376 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-182°C; 181 - 185°C; 181-185 °C(lit.)
• Hydrophobicity(logP): 2.799

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-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%; 97%; 98%
• Linear Formula: Br2C6H2(OH)CHO

DETAILS

Sigma Aldrich - 453137

Packaging
5 g in glass bottle