2-chloro-4-methylbenzaldehyde

• ChemBase ID: 70972
• Molecular Formular: C8H7ClO
• Molecular Mass: 154.59358
• Monoisotopic Mass: 154.01854252
• SMILES: C(=O)c1c(cc(cc1)C)Cl
• Canonical SMILES: O=Cc1ccc(cc1Cl)C
• InChI: InChI=1S/C8H7ClO/c1-6-2-3-7(5-10)8(9)4-6/h2-5H,1H3
• InChIKey: OSPMNRDGMUPWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methylbenzaldehyde
• IUPAC Traditional name: 2-chloro-4-methylbenzaldehyde
• Synonyms: 2-Chloro-4-methylbenzaldehyde; 3-Chloro-4-formyltoluene

Database IDs

• CAS Number: 50817-80-6
• MDL Number: MFCD10703515
• PubChem SID: 162036680
• PubChem CID: 13553331

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: 15.867699 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%