hydrogen 4-(benzyloxy)aniline chloride

• ChemBase ID: 288685
• Molecular Formular: C13H13ClNO-
• Molecular Mass: 234.70142
• Monoisotopic Mass: 234.06856672
• SMILES: c1c(OCc2ccccc2)ccc(c1)N.[Cl-]
• Canonical SMILES: Nc1ccc(cc1)OCc1ccccc1.[Cl-]
• InChI: InChI=1S/C13H13NO.ClH/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;/h1-9H,10,14H2;1H/p-1
• InChIKey: KQBDLOVXZHOAJI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen 4-(benzyloxy)aniline chloride
• IUPAC Traditional name: hydrogen aniline, p-benzyloxy- chloride
• Synonyms: 4-(Benzyloxy)aniline hydrochloride

Database IDs

• CAS Number: 51388-20-6
• MDL Number: MFCD00012995
• PubChem SID: 180674216
• PubChem CID: 73994927

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5816996
• LogD (pH = 7.4): 2.709224
• Log P: 2.7111218
• Molar Refractivity: 61.8342 cm^3
• Polarizability: 23.604925 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%