3-chloro-5-fluoro-4-hydroxybenzaldehyde

• ChemBase ID: 99142
• Molecular Formular: C7H4ClFO2
• Molecular Mass: 174.5568632
• Monoisotopic Mass: 173.98838527
• SMILES: O=Cc1cc(c(c(c1)F)O)Cl
• Canonical SMILES: O=Cc1cc(F)c(c(c1)Cl)O
• InChI: InChI=1S/C7H4ClFO2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H
• InChIKey: CDDFZGUCZWWMGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-fluoro-4-hydroxybenzaldehyde
• IUPAC Traditional name: 3-chloro-5-fluoro-4-hydroxybenzaldehyde
• Synonyms: 2-Chloro-4-formyl-6-fluorophenol; 3-Chloro-5-fluoro-4-hydroxybenzaldehyde; 3-Chloro-5-fluoro-4-hydroxybenzaldehyde; 3-氯-5-氟-4-羟基苯甲醛

Database IDs

• CAS Number: 870704-13-5
• MDL Number: MFCD06411310
• PubChem SID: 24882982; 162085434
• PubChem CID: 2782787

CALCULATED PROPERTIES

• Acid pKa: 4.923349
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4657425
• LogD (pH = 7.4): 0.2419653
• Log P: 2.1289294
• Molar Refractivity: 39.6441 cm^3
• Polarizability: 14.562545 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-138 °C(lit.); 134-138°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Toxic (T)
• German water hazard class: 1
• Risk Statements: 25-41
• Safety Statements: 26-39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: HOC6H2(Cl)(F)CHO

DETAILS

Sigma Aldrich - 638846

Packaging
1 g in glass bottle