3-bromo-4-hydroxybenzaldehyde

• ChemBase ID: 75739
• Molecular Formular: C7H5BrO2
• Molecular Mass: 201.0174
• Monoisotopic Mass: 199.9472914
• SMILES: O=Cc1cc(c(cc1)O)Br
• Canonical SMILES: O=Cc1ccc(c(c1)Br)O
• InChI: InChI=1S/C7H5BrO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H
• InChIKey: UOTMHAOCAJROQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2973-78-6
• EC Number: 000-000-0
• MDL Number: MFCD00017348
• Beilstein Number: 2205318
• PubChem SID: 24873585; 162040657
• PubChem CID: 76308

CALCULATED PROPERTIES

• Acid pKa: 5.9697695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0252564
• LogD (pH = 7.4): 0.7851905
• Log P: 2.1509354
• Molar Refractivity: 42.2457 cm^3
• Polarizability: 15.757329 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C; 125-128°C; 125-135°C; 130-135 °C(lit.)
• Hydrophobicity(logP): 2.167

Safety Information

• Storage Warning: Air Sensitive; Irritant/Light Sensitive/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 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%; 97+%; 98%
• Linear Formula: BrC6H3(OH)CHO

DETAILS

Sigma Aldrich - 516775

Packaging
5 g in glass bottle