2-propoxyaniline hydrochloride

• ChemBase ID: 233979
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: c1(c(OCCC)cccc1)N.Cl
• Canonical SMILES: CCCOc1ccccc1N.Cl
• InChI: InChI=1S/C9H13NO.ClH/c1-2-7-11-9-6-4-3-5-8(9)10;/h3-6H,2,7,10H2,1H3;1H
• InChIKey: JXKWRYBXSMQKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propoxyaniline hydrochloride
• IUPAC Traditional name: 2-propoxyaniline hydrochloride
• Synonyms: 2-propoxyaniline hydrochloride

Database IDs

• CAS Number: 4469-78-7
• MDL Number: MFCD07287101
• PubChem SID: 164289889
• PubChem CID: 16245003

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8285884
• LogD (pH = 7.4): 1.8654875
• Log P: 1.865979
• Molar Refractivity: 46.4942 cm^3
• Polarizability: 17.675875 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 2.242

Product Information

• Purity: 95%
• Salt Data: HCl