2-(benzyloxy)-3-chloroaniline

• ChemBase ID: 19574
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: c1(OCc2ccccc2)c(N)cccc1Cl
• Canonical SMILES: Nc1cccc(c1OCc1ccccc1)Cl
• InChI: InChI=1S/C13H12ClNO/c14-11-7-4-8-12(15)13(11)16-9-10-5-2-1-3-6-10/h1-8H,9,15H2
• InChIKey: CFYGYYBYROQCQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-3-chloroaniline
• IUPAC Traditional name: 2-(benzyloxy)-3-chloroaniline
• Synonyms: 2-(Benzyloxy)-3-chloroaniline

Database IDs

• MDL Number: MFCD08686861
• PubChem SID: 160982881
• PubChem CID: 12270783

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3087773
• LogD (pH = 7.4): 3.3150854
• Log P: 3.3151665
• Molar Refractivity: 66.639 cm^3
• Polarizability: 25.459433 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false