2-chloro-4-methoxybenzaldehyde

• ChemBase ID: 70433
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: C(=O)c1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)C=O
• InChI: InChI=1S/C8H7ClO2/c1-11-7-3-2-6(5-10)8(9)4-7/h2-5H,1H3
• InChIKey: YWGKOEQZKMSICW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methoxybenzaldehyde
• IUPAC Traditional name: 2-chloro-4-methoxybenzaldehyde
• Synonyms: 2-Chloro-4-methoxybenzaldehyde; 2-Chloro-4-methoxy-benzaldehyde

Database IDs

• CAS Number: 54439-75-7
• MDL Number: MFCD04969704; MFCD01741722
• PubChem SID: 162036151
• PubChem CID: 9361746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1321216
• LogD (pH = 7.4): 2.1321216
• Log P: 2.1321216
• Molar Refractivity: 43.91 cm^3
• Polarizability: 16.65108 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 2.529

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%