[4-(2,3-dichlorophenoxy)phenyl]methanamine

• ChemBase ID: 278935
• Molecular Formular: C13H11Cl2NO
• Molecular Mass: 268.13854
• Monoisotopic Mass: 267.02176934
• SMILES: c1(c(Oc2ccc(cc2)CN)cccc1Cl)Cl
• Canonical SMILES: NCc1ccc(cc1)Oc1cccc(c1Cl)Cl
• InChI: InChI=1S/C13H11Cl2NO/c14-11-2-1-3-12(13(11)15)17-10-6-4-9(8-16)5-7-10/h1-7H,8,16H2
• InChIKey: HWHMEGUWURTJBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2,3-dichlorophenoxy)phenyl]methanamine
• IUPAC Traditional name: [4-(2,3-dichlorophenoxy)phenyl]methanamine
• Synonyms: [4-(2,3-dichlorophenoxy)phenyl]methanamine

Database IDs

• MDL Number: MFCD11191753
• PubChem SID: 164334845
• PubChem CID: 28965515

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8217618
• LogD (pH = 7.4): 1.7786715
• Log P: 3.8073907
• Molar Refractivity: 70.3818 cm^3
• Polarizability: 27.80286 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.268

Product Information

• Purity: 95%