3-(furan-2-yl)aniline hydrochloride

• ChemBase ID: 55405
• Molecular Formular: C10H10ClNO
• Molecular Mass: 195.6455
• Monoisotopic Mass: 195.04509163
• SMILES: c1(cc(ccc1)N)c1ccco1.Cl
• Canonical SMILES: Nc1cccc(c1)c1ccco1.Cl
• InChI: InChI=1S/C10H9NO.ClH/c11-9-4-1-3-8(7-9)10-5-2-6-12-10;/h1-7H,11H2;1H
• InChIKey: BJKJCDNJJZHUSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)aniline hydrochloride
• IUPAC Traditional name: 3-(furan-2-yl)aniline hydrochloride
• Synonyms: 3-(2-Furyl)aniline hydrochloride; 3-(Fur-2-yl)aniline hydrochloride; [3-(2-Furyl)phenyl]amine hydrochloride

Database IDs

• CAS Number: 102269-42-1
• MDL Number: MFCD07366478
• PubChem SID: 162060168
• PubChem CID: 44119721

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8457692
• LogD (pH = 7.4): 1.8517156
• Log P: 1.8517919
• Molar Refractivity: 48.2855 cm^3
• Polarizability: 19.332235 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H10ClNO

DETAILS

Sigma Aldrich - CBR00753

Other Notes
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Legal Information
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