3-bromo-5-chloro-2-hydroxybenzaldehyde

• ChemBase ID: 90090
• Molecular Formular: C7H4BrClO2
• Molecular Mass: 235.46246
• Monoisotopic Mass: 233.90831905
• SMILES: O=Cc1cc(cc(c1O)Br)Cl
• Canonical SMILES: O=Cc1cc(Cl)cc(c1O)Br
• InChI: InChI=1S/C7H4BrClO2/c8-6-2-5(9)1-4(3-10)7(6)11/h1-3,11H
• InChIKey: KNOYZLVIXXBBIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-chloro-2-hydroxybenzaldehyde
• IUPAC Traditional name: 3-bromo-5-chloro-2-hydroxybenzaldehyde
• Synonyms: 3-Bromo-5-chloro-2-hydroxybenzaldehyde; 3-Bromo-5-chlorosalicylaldehyde; 3-Bromo-5-chlorosalicylaldehyde; 2-Bromo-4-chloro-6-formylphenol; 3-Bromo-5-chloro-2-hydroxybenzaldehyde; 3-溴-5-氯-2-羟基苯甲醛; 3-溴-5-氯水杨醛

Database IDs

• CAS Number: 19652-32-5
• MDL Number: MFCD00051690
• Beilstein Number: 2362159
• PubChem SID: 24873128; 162076945
• PubChem CID: 519676

CALCULATED PROPERTIES

• Acid pKa: 6.539144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3673403
• LogD (pH = 7.4): 2.5140326
• Log P: 3.4049802
• Molar Refractivity: 47.0505 cm^3
• Polarizability: 17.749022 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-88°C; 85-88 °C(lit.); 85-88°C

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Light Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: BrC6H2(Cl)-2-(OH)CHO

DETAILS

Sigma Aldrich - 497592

Packaging
5, 25 g in glass bottle