3-(prop-2-en-1-yloxy)aniline hydrochloride

• ChemBase ID: 16171
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1cc(cc(c1)N)OCC=C.Cl
• Canonical SMILES: C=CCOc1cccc(c1)N.Cl
• InChI: InChI=1S/C9H11NO.ClH/c1-2-6-11-9-5-3-4-8(10)7-9;/h2-5,7H,1,6,10H2;1H
• InChIKey: VXFFQUVZYWQDBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yloxy)aniline hydrochloride
• IUPAC Traditional name: 3-(prop-2-en-1-yloxy)aniline hydrochloride
• Synonyms: 3-(Allyloxy)aniline hydrochloride

Database IDs

• CAS Number: 102879-28-7
• MDL Number: MFCD08445690
• PubChem SID: 160979478
• PubChem CID: 459250

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7038397
• LogD (pH = 7.4): 1.7177185
• Log P: 1.7178984
• Molar Refractivity: 46.3843 cm^3
• Polarizability: 17.437782 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false