5-chloro-2-methylbenzaldehyde

• ChemBase ID: 117204
• Molecular Formular: C8H7ClO
• Molecular Mass: 154.59358
• Monoisotopic Mass: 154.01854252
• SMILES: c1(c(ccc(c1)Cl)C)C=O
• Canonical SMILES: O=Cc1cc(Cl)ccc1C
• InChI: InChI=1S/C8H7ClO/c1-6-2-3-8(9)4-7(6)5-10/h2-5H,1H3
• InChIKey: DDYTVUGYXUWXGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methylbenzaldehyde
• IUPAC Traditional name: 5-chloro-2-methylbenzaldehyde
• Synonyms: 5-chloro-2-methylbenzaldehyde

Database IDs

• CAS Number: 58966-34-0
• MDL Number: MFCD11111042
• PubChem SID: 162102285
• PubChem CID: 12347565

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8032143
• LogD (pH = 7.4): 2.8032143
• Log P: 2.8032143
• Molar Refractivity: 42.488 cm^3
• Polarizability: 15.851123 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.758

Product Information

• Purity: 95+%; 98%