2-chloro-3-hydroxy-4-methoxybenzaldehyde

• ChemBase ID: 151634
• Molecular Formular: C8H7ClO3
• Molecular Mass: 186.59238
• Monoisotopic Mass: 186.00837176
• SMILES: COc1ccc(c(c1O)Cl)C=O
• Canonical SMILES: COc1ccc(c(c1O)Cl)C=O
• InChI: InChI=1S/C8H7ClO3/c1-12-6-3-2-5(4-10)7(9)8(6)11/h2-4,11H,1H3
• InChIKey: DTMJGFBJQBQOIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-hydroxy-4-methoxybenzaldehyde
• IUPAC Traditional name: 2-chloro-3-hydroxy-4-methoxybenzaldehyde
• Synonyms: 2-Chloro-3-hydroxy-p-anisaldehyde; 2-Chloroisovanillin; 2-Chloro-3-hydroxy-4-methoxybenzaldehyde; 2-氯-3-羟基对茴香醛; 2-氯代异香兰素; 2-氯-3-羟基-4-甲氧基苯甲醛

Database IDs

• CAS Number: 37687-57-3
• EC Number: 253-627-9
• MDL Number: MFCD03425852
• PubChem SID: 162245785; 24880270
• PubChem CID: 603956

CALCULATED PROPERTIES

• Acid pKa: 8.078035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8274196
• LogD (pH = 7.4): 1.7465588
• Log P: 1.8285563
• Molar Refractivity: 45.8909 cm^3
• Polarizability: 17.32789 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-208 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Linear Formula: CH3OC6H2Cl(OH)CHO

DETAILS

Sigma Aldrich - 565997

Packaging
5 g in glass bottle
Application
Reactant for:
• BODIPY fluorescent sensors1,2