3-bromo-2-hydroxybenzaldehyde

• ChemBase ID: 66721
• Molecular Formular: C7H5BrO2
• Molecular Mass: 201.0174
• Monoisotopic Mass: 199.9472914
• SMILES: C(=O)c1c(c(ccc1)Br)O
• Canonical SMILES: O=Cc1cccc(c1O)Br
• InChI: InChI=1S/C7H5BrO2/c8-6-3-1-2-5(4-9)7(6)10/h1-4,10H
• InChIKey: STBGLXMINLWCNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-hydroxybenzaldehyde
• IUPAC Traditional name: 3-bromo-2-hydroxybenzaldehyde
• Synonyms: 3-Bromosalicylaldehyde; 3-Bromo-2-hydroxybenzaldehyde; 3-Bromo-2-hydroxybenzaldehyde; 3-溴水杨醛; 3-溴-2-羟基苯甲醛

Database IDs

• CAS Number: 1829-34-1
• MDL Number: MFCD00016587
• PubChem SID: 24885193; 162032457
• PubChem CID: 10910555

CALCULATED PROPERTIES

• Acid pKa: 7.064292
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7893472
• LogD (pH = 7.4): 2.3080227
• Log P: 2.8009355
• Molar Refractivity: 42.2457 cm^3
• Polarizability: 15.759549 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-57 °C; 53-57°C
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 674036

Packaging
1 g in glass bottle