3-chloro-2-hydroxybenzaldehyde

• ChemBase ID: 91319
• Molecular Formular: C7H5ClO2
• Molecular Mass: 156.5664
• Monoisotopic Mass: 155.99780708
• SMILES: O=Cc1c(c(ccc1)Cl)O
• Canonical SMILES: O=Cc1cccc(c1O)Cl
• InChI: InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-9)7(6)10/h1-4,10H
• InChIKey: DOHOPUBZLWVZMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-hydroxybenzaldehyde
• IUPAC Traditional name: 3-chloro-2-hydroxybenzaldehyde
• Synonyms: 3-Chloro-2-hydroxybenzaldehyde; 3-Chloro-2-hydroxybenzaldehyde2-Chloro-6-formylphenol; 3-Chlorosalicylaldehyde; 3-Chlor-2-hydroxybenzaldehyd; 3-Chlorsalicylaldehyd; 3-Chlorosalicylaldehyde; 3-Chloro-2-hydroxybenzaldehyde; 3-氯水杨醛; 3-氯-2-羟基苯甲醛

Database IDs

• CAS Number: 1927-94-2
• MDL Number: MFCD04973581
• PubChem SID: 162078023; 24885174
• PubChem CID: 519651

CALCULATED PROPERTIES

• Acid pKa: 6.905893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6196406
• LogD (pH = 7.4): 2.032595
• Log P: 2.6362276
• Molar Refractivity: 39.4277 cm^3
• Polarizability: 14.759332 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Solid
• Melting Point: 42-44°C; 52 - 54°C; 52-56 °C
• Flash Point: >110 °C; >230 °F
• Hydrophobicity(logP): 2.337

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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): C7H5ClO2

DETAILS

Sigma Aldrich - 673722

Packaging
1 g in glass bottle