2-(4-bromophenyl)morpholine

• ChemBase ID: 263735
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: N1CC(c2ccc(cc2)Br)OCC1
• Canonical SMILES: Brc1ccc(cc1)C1OCCNC1
• InChI: InChI=1S/C10H12BrNO/c11-9-3-1-8(2-4-9)10-7-12-5-6-13-10/h1-4,10,12H,5-7H2
• InChIKey: IWMSBXAXPYFDAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)morpholine
• IUPAC Traditional name: 2-(4-bromophenyl)morpholine
• Synonyms: 2-(4-bromophenyl)morpholine

Database IDs

• CAS Number: 83555-73-1
• MDL Number: MFCD10035262
• PubChem SID: 164319645
• PubChem CID: 14425822

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3714397
• LogD (pH = 7.4): 1.3626505
• Log P: 2.141614
• Molar Refractivity: 55.6735 cm^3
• Polarizability: 21.935507 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 2.013

Product Information

• Purity: 95%; 98%