3-(1-aminoethyl)phenol hydrochloride

• ChemBase ID: 32201
• Molecular Formular: C8H12ClNO
• Molecular Mass: 173.63998
• Monoisotopic Mass: 173.06074169
• SMILES: c1(cc(O)ccc1)C(N)C.Cl
• Canonical SMILES: Oc1cccc(c1)C(N)C.Cl
• InChI: InChI=1S/C8H11NO.ClH/c1-6(9)7-3-2-4-8(10)5-7;/h2-6,10H,9H2,1H3;1H
• InChIKey: INBKHDKLDOGKKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-aminoethyl)phenol hydrochloride
• IUPAC Traditional name: 3-(1-aminoethyl)phenol hydrochloride
• Synonyms: 3-(1-Aminoethyl)phenol hydrochloride

Database IDs

• MDL Number: MFCD11802755
• PubChem SID: 160995508
• PubChem CID: 25190937

CALCULATED PROPERTIES

• Acid pKa: 8.9416
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7513142
• LogD (pH = 7.4): -0.6608515
• Log P: 0.5585045
• Molar Refractivity: 40.9311 cm^3
• Polarizability: 16.146452 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.736

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%