3-chloro-4-hydroxy-5-methoxybenzaldehyde

• ChemBase ID: 145793
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: COc1cc(cc(c1O)Cl)C=O
• Canonical SMILES: COc1cc(C=O)cc(c1O)Cl
• InChI: InChI=1S/C8H7ClO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
• InChIKey: ONIVKFDMLVBDRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-hydroxy-5-methoxybenzaldehyde
• IUPAC Traditional name: 5-chlorovanillin
• Synonyms: 3-Chloro-4-hydroxy-5-methoxybenzaldehyde; 5-Chlorovanillin; 3-氯-4-羟基-5-甲氧基苯甲醛; 5-氯香草醛

Database IDs

• CAS Number: 19463-48-0
• EC Number: 243-086-7
• MDL Number: MFCD00016982
• PubChem SID: 162239995; 24849636
• PubChem CID: 29622

CALCULATED PROPERTIES

• Acid pKa: 6.4057894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.778163
• LogD (pH = 7.4): 0.8275303
• Log P: 1.8285563
• Molar Refractivity: 45.8909 cm^3
• Polarizability: 17.315826 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-166°C; 165-169 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Linear Formula: CH3OC6H2Cl(OH)CHO

DETAILS

Sigma Aldrich - 156809

Packaging
5 g in glass bottle