(2,5-dichlorophenyl)(oxolan-3-yl)methanamine

• ChemBase ID: 248137
• Molecular Formular: C11H13Cl2NO
• Molecular Mass: 246.13302
• Monoisotopic Mass: 245.0374194
• SMILES: c1(C(C2COCC2)N)c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(C1COCC1)N)Cl
• InChI: InChI=1S/C11H13Cl2NO/c12-8-1-2-10(13)9(5-8)11(14)7-3-4-15-6-7/h1-2,5,7,11H,3-4,6,14H2
• InChIKey: IEPFJYJWIRRJLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dichlorophenyl)(oxolan-3-yl)methanamine
• IUPAC Traditional name: (2,5-dichlorophenyl)(oxolan-3-yl)methanamine
• Synonyms: (2,5-dichlorophenyl)(oxolan-3-yl)methanamine

Database IDs

• MDL Number: MFCD14610397
• PubChem SID: 164304047
• PubChem CID: 61270856

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.58621466
• LogD (pH = 7.4): 0.46316707
• Log P: 2.3856456
• Molar Refractivity: 62.4049 cm^3
• Polarizability: 24.774454 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.122

Product Information

• Purity: 95%