3-chloro-4-hydroxybenzaldehyde

• ChemBase ID: 69572
• Molecular Formular: C7H5ClO2
• Molecular Mass: 156.5664
• Monoisotopic Mass: 155.99780708
• SMILES: C(=O)c1cc(c(cc1)O)Cl
• Canonical SMILES: O=Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C7H5ClO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H
• InChIKey: VGSOCYWCRMXQAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-hydroxybenzaldehyde
• IUPAC Traditional name: 3-chloro-4-hydroxybenzaldehyde
• Synonyms: 3-Chloro-4-hydroxybenzaldehyde 98%; 3-Chloro-4-hydroxybenzaldehyde; 3-Chloro-4-hydroxybenzaldehyde; 3-氯-4-羟基苯甲醛

Database IDs

• CAS Number: 2420-16-8
• MDL Number: MFCD00016981
• PubChem SID: 24883321; 162035298
• PubChem CID: 17022

CALCULATED PROPERTIES

• Acid pKa: 5.8109016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8150417
• LogD (pH = 7.4): 0.50018686
• Log P: 1.9862275
• Molar Refractivity: 39.4277 cm^3
• Polarizability: 14.757265 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 129°C; 128-129°C; 128-132°C; 133-137 °C(lit.)
• Hydrophobicity(logP): 1.835

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41-43; 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%; TECH
• Linear Formula: ClC6H3(OH)CHO

DETAILS

Sigma Aldrich - 644188

Packaging
1, 5 g in glass bottle