2-(3,5-dichlorophenyl)ethan-1-amine

• ChemBase ID: 264593
• Molecular Formular: C8H9Cl2N
• Molecular Mass: 190.06976
• Monoisotopic Mass: 189.01120465
• SMILES: c1c(cc(cc1Cl)CCN)Cl
• Canonical SMILES: NCCc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C8H9Cl2N/c9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1-2,11H2
• InChIKey: HEEUTZAJXBKBEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichlorophenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3,5-dichlorophenyl)ethanamine
• Synonyms: 2-(3,5-dichlorophenyl)ethan-1-amine; 2-(3,5-Dichlorophenyl)ethanamine

Database IDs

• CAS Number: 67851-51-8
• MDL Number: MFCD08448789
• PubChem SID: 164320503
• PubChem CID: 15670830

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.41110033
• LogD (pH = 7.4): 0.33550254
• Log P: 2.5957649
• Molar Refractivity: 48.896 cm^3
• Polarizability: 19.198837 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.859

Product Information

• Purity: 95%; 95+%; 98%