4-(3-bromophenyl)morpholine

• ChemBase ID: 92115
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: N1(c2cccc(c2)Br)CCOCC1
• Canonical SMILES: Brc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C10H12BrNO/c11-9-2-1-3-10(8-9)12-4-6-13-7-5-12/h1-3,8H,4-7H2
• InChIKey: RQMIVKDXRGZOBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)morpholine
• IUPAC Traditional name: 4-(3-bromophenyl)morpholine
• Synonyms: 1-Bromo-3-(morpholin-4-yl)benzene; 4-(3-Bromophenyl)morpholine 96%; 4-(3-Bromophenyl)morpholine

Database IDs

• CAS Number: 197846-82-5
• MDL Number: MFCD04112585
• PubChem SID: 162078813
• PubChem CID: 4961268

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6315417
• LogD (pH = 7.4): 2.6315417
• Log P: 2.631542
• Molar Refractivity: 57.1839 cm^3
• Polarizability: 21.581667 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%; 98%