4-(1-aminopropyl)phenol hydrochloride

• ChemBase ID: 32198
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: c1(ccc(cc1)O)C(N)CC.Cl
• Canonical SMILES: CCC(c1ccc(cc1)O)N.Cl
• InChI: InChI=1S/C9H13NO.ClH/c1-2-9(10)7-3-5-8(11)6-4-7;/h3-6,9,11H,2,10H2,1H3;1H
• InChIKey: RBZSZQKNTDZIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-aminopropyl)phenol hydrochloride
• IUPAC Traditional name: 4-(1-aminopropyl)phenol hydrochloride
• Synonyms: 4-(1-Aminopropyl)phenol hydrochloride; 4-(1-Aminopropyl)phenol hydrochloride

Database IDs

• CAS Number: 1135288-77-5
• MDL Number: MFCD11226487
• PubChem SID: 160995505
• PubChem CID: 25049775

CALCULATED PROPERTIES

• Acid pKa: 9.176548
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2667333
• LogD (pH = 7.4): -0.45698026
• Log P: 0.96907794
• Molar Refractivity: 45.4551 cm^3
• Polarizability: 17.992126 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C9H14ClNO

DETAILS

Sigma Aldrich - CBR00896

Other Notes
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Legal Information
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