3-chloro-4-(naphthalen-1-yloxy)aniline hydrochloride

• ChemBase ID: 20096
• Molecular Formular: C16H13Cl2NO
• Molecular Mass: 306.18652
• Monoisotopic Mass: 305.0374194
• SMILES: O(c1c2c(ccc1)cccc2)c1c(cc(N)cc1)Cl.Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)Oc1cccc2c1cccc2.Cl
• InChI: InChI=1S/C16H12ClNO.ClH/c17-14-10-12(18)8-9-16(14)19-15-7-3-5-11-4-1-2-6-13(11)15;/h1-10H,18H2;1H
• InChIKey: UDVHEMZGYFOOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(naphthalen-1-yloxy)aniline hydrochloride
• IUPAC Traditional name: 3-chloro-4-(naphthalen-1-yloxy)aniline hydrochloride
• Synonyms: 3-Chloro-4-(1-naphthyloxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD09800625
• PubChem SID: 160983403
• PubChem CID: 45075255

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.230756
• LogD (pH = 7.4): 4.2380347
• Log P: 4.2381287
• Molar Refractivity: 78.2542 cm^3
• Polarizability: 31.224619 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false