4-(4-iodophenyl)morpholine

• ChemBase ID: 86648
• Molecular Formular: C10H12INO
• Molecular Mass: 289.11285
• Monoisotopic Mass: 288.99636201
• SMILES: N1(c2ccc(cc2)I)CCOCC1
• Canonical SMILES: Ic1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C10H12INO/c11-9-1-3-10(4-2-9)12-5-7-13-8-6-12/h1-4H,5-8H2
• InChIKey: YUEREUIIUISPFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-iodophenyl)morpholine
• IUPAC Traditional name: 4-(4-iodophenyl)morpholine
• Synonyms: 4-Iodomorpholinobenzene; 4-(4-Iodophenyl)morpholine; 1-Iodo-4-(morpholin-4-yl)benzene; 4-(4-Iodophenyl)morpholine

Database IDs

• CAS Number: 87350-77-4
• MDL Number: MFCD04974040
• PubChem SID: 162073764
• PubChem CID: 2795358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7917204
• LogD (pH = 7.4): 2.7917335
• Log P: 2.7917337
• Molar Refractivity: 62.9236 cm^3
• Polarizability: 23.923895 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-163 °C; 161-163°C

Safety Information

• Storage Warning: Irritant/Air Sensitive/Light Sensitive/Keep Cold/Store under Argon

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H12INO

DETAILS

Sigma Aldrich - 736406

包装
1, 5 g in glass bottle