4-chloro-3-methoxybenzaldehyde

• ChemBase ID: 50868
• Molecular Formular: C8H7ClO2
• Molecular Mass: 170.59298
• Monoisotopic Mass: 170.01345714
• SMILES: C(=O)c1cc(c(cc1)Cl)OC
• Canonical SMILES: COc1cc(C=O)ccc1Cl
• InChI: InChI=1S/C8H7ClO2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-5H,1H3
• InChIKey: BZCOHGUBYSDFET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-chloro-3-methoxybenzaldehyde
• Synonyms: 4-Chloro-3-methoxybenzaldehyde

Database IDs

• CAS Number: 13726-16-4
• MDL Number: MFCD07787490
• PubChem SID: 162055631
• PubChem CID: 12909725

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: 16.65668 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%