3-(1,3-dioxolan-2-yl)aniline

• ChemBase ID: 295961
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1cc(cc(c1)N)C1OCCO1
• Canonical SMILES: Nc1cccc(c1)C1OCCO1
• InChI: InChI=1S/C9H11NO2/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-3,6,9H,4-5,10H2
• InChIKey: SPLTWZBWXIJQME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxolan-2-yl)aniline
• IUPAC Traditional name: 3-(1,3-dioxolan-2-yl)aniline
• Synonyms: 3-Aminobenzaldehyde ethylene acetal; 3-氨基苯甲醛 乙醇缩醛

Database IDs

• CAS Number: 6398-87-4
• MDL Number: MFCD00272236
• PubChem SID: 180681492
• PubChem CID: 7020362

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1155974
• LogD (pH = 7.4): 1.1273227
• Log P: 1.1274742
• Molar Refractivity: 46.1376 cm^3
• Polarizability: 17.640862 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%