(2E)-3-phenylprop-2-en-1-amine hydrochloride

• ChemBase ID: 55525
• Molecular Formular: C9H12ClN
• Molecular Mass: 169.65128
• Monoisotopic Mass: 169.06582707
• SMILES: C(=C\CN)/c1ccccc1.Cl
• Canonical SMILES: NC/C=C/c1ccccc1.Cl
• InChI: InChI=1S/C9H11N.ClH/c10-8-4-7-9-5-2-1-3-6-9;/h1-7H,8,10H2;1H/b7-4+
• InChIKey: RHJVYCBQGSIGEG-KQGICBIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-phenylprop-2-en-1-amine hydrochloride; 3-phenylprop-2-en-1-amine hydrochloride
• IUPAC Traditional name: (2E)-3-phenylprop-2-en-1-amine hydrochloride; 3-phenylprop-2-en-1-amine hydrochloride
• Synonyms: [(2E)-3-Phenylprop-2-en-1-yl]amine hydrochloride; 3-phenylprop-2-en-1-amine hydrochloride

Database IDs

• MDL Number: MFCD00184831
• PubChem SID: 162060288
• PubChem CID: 6444486

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2791467
• LogD (pH = 7.4): -0.34138015
• Log P: 1.7089299
• Molar Refractivity: 44.85 cm^3
• Polarizability: 17.299046 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 1.708

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%