2-bromo-5-hydroxybenzaldehyde

• ChemBase ID: 10771
• Molecular Formular: C7H5BrO2
• Molecular Mass: 201.0174
• Monoisotopic Mass: 199.9472914
• SMILES: c1(ccc(c(c1)C=O)Br)O
• Canonical SMILES: O=Cc1cc(O)ccc1Br
• InChI: InChI=1S/C7H5BrO2/c8-7-2-1-6(10)3-5(7)4-9/h1-4,10H
• InChIKey: SCRQAWQJSSKCFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-hydroxybenzaldehyde
• IUPAC Traditional name: 2-bromo-5-hydroxybenzaldehyde
• Synonyms: 4-Bromo-3-formylphenol; 2-Bromo-5-hydroxybenzaldehyde; 2-Bromo-5-hydroxybenzaldehyde; 2-Bromo-5-(hydroxy)benzaldehyde; 2-溴-5-羟基苯甲醛

Database IDs

• CAS Number: 2973-80-0
• MDL Number: MFCD03033065
• PubChem SID: 160974078
• PubChem CID: 387179

CALCULATED PROPERTIES

• Acid pKa: 8.520077
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1505237
• LogD (pH = 7.4): 2.119399
• Log P: 2.1509354
• Molar Refractivity: 42.2457 cm^3
• Polarizability: 15.753445 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-135 °C
• Hydrophobicity(logP): 2.447

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50
• Safety Statements: 61
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95%; 97%; 97+%; 98%
• Empirical Formula (Hill Notation): C7H5BrO2

DETAILS

Sigma Aldrich - 710814

Packaging
1 g in glass bottle