2-chloro-6-hydroxybenzaldehyde

• ChemBase ID: 66654
• Molecular Formular: C7H5ClO2
• Molecular Mass: 156.5664
• Monoisotopic Mass: 155.99780708
• SMILES: C(=O)c1c(cccc1O)Cl
• Canonical SMILES: O=Cc1c(O)cccc1Cl
• InChI: InChI=1S/C7H5ClO2/c8-6-2-1-3-7(10)5(6)4-9/h1-4,10H
• InChIKey: MVTWVXYIKIVAOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-hydroxybenzaldehyde
• IUPAC Traditional name: 2-chloro-6-hydroxybenzaldehyde
• Synonyms: 6-Chlorosalicylaldehyde; 2-Chloro-6-hydroxybenzaldehyde; 2-Chloro-6-hydroxybenzaldehyde; 6-氯水杨醛; 2-氯-6-羟基苯甲醛

Database IDs

• CAS Number: 18362-30-6
• MDL Number: MFCD01646166
• PubChem SID: 162032391
• PubChem CID: 528393

CALCULATED PROPERTIES

• Acid pKa: 7.779776
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6339703
• LogD (pH = 7.4): 2.486194
• Log P: 2.6362276
• Molar Refractivity: 39.4277 cm^3
• Polarizability: 14.75586 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-55 °C; 52 - 54°C
• Flash Point: 107 °C; 224.6 °F
• Hydrophobicity(logP): 2.667

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H5ClO2

DETAILS

Sigma Aldrich - 715123

Packaging
500 mg in glass bottle