3-propoxyaniline

• ChemBase ID: 18068
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1c(N)cccc1OCCC
• Canonical SMILES: CCCOc1cccc(c1)N
• InChI: InChI=1S/C9H13NO/c1-2-6-11-9-5-3-4-8(10)7-9/h3-5,7H,2,6,10H2,1H3
• InChIKey: VPAHCDXFLUSULH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propoxyaniline
• IUPAC Traditional name: 3-propoxyaniline
• Synonyms: 3-Propoxy-phenylamine; 3-propoxyaniline

Database IDs

• CAS Number: 4469-79-8
• MDL Number: MFCD06801225
• PubChem SID: 160981375
• PubChem CID: 427432

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8508352
• LogD (pH = 7.4): 1.8657849
• Log P: 1.865979
• Molar Refractivity: 46.4942 cm^3
• Polarizability: 17.674911 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.062

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%