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

• ChemBase ID: 42463
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C1(c2cc(N)ccc2)(OCCO1)C
• Canonical SMILES: Nc1cccc(c1)C1(C)OCCO1
• InChI: InChI=1S/C10H13NO2/c1-10(12-5-6-13-10)8-3-2-4-9(11)7-8/h2-4,7H,5-6,11H2,1H3
• InChIKey: ZXMQVZUQYHIOKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1,3-dioxolan-2-yl)aniline
• IUPAC Traditional name: 3-(2-methyl-1,3-dioxolan-2-yl)aniline
• Synonyms: 3-(2-Methyl-1,3-dioxolan-2-yl)aniline

Database IDs

• CAS Number: 51226-14-3
• MDL Number: MFCD00020904
• PubChem SID: 162047226
• PubChem CID: 292913

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3634309
• LogD (pH = 7.4): 1.3753824
• Log P: 1.3755369
• Molar Refractivity: 51.1594 cm^3
• Polarizability: 19.479574 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74 °C; 72-74°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%