4-aminobenzaldehyde

• ChemBase ID: 109282
• Molecular Formular: C7H7NO
• Molecular Mass: 121.13658
• Monoisotopic Mass: 121.05276385
• SMILES: Nc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)N
• InChI: InChI=1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2
• InChIKey: VATYWCRQDJIRAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminobenzaldehyde
• IUPAC Traditional name: 4-aminobenzaldehyde
• Synonyms: p-AMINOBENZALDEHYDE, POLYMER; 4-aminobenzaldehyde

Database IDs

• CAS Number: 556-18-3
• PubChem SID: 162095029
• PubChem CID: 11158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8553984
• LogD (pH = 7.4): 0.85680425
• Log P: 0.8568222
• Molar Refractivity: 37.3424 cm^3
• Polarizability: 13.359292 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210455

MP Biomedicals Rare Chemical collection

InterBioScreen - BB_NC-2192

polymer