4-(4-bromophenyl)morpholine

• ChemBase ID: 78202
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: N1(c2ccc(cc2)Br)CCOCC1
• Canonical SMILES: Brc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C10H12BrNO/c11-9-1-3-10(4-2-9)12-5-7-13-8-6-12/h1-4H,5-8H2
• InChIKey: UJTKZWNRUPTHSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)morpholine
• IUPAC Traditional name: 4-(4-bromophenyl)morpholine
• Synonyms: 4-(4-Bromophenyl)morpholine; N-(4-Bromophenyl)morpholine; 4-(4-Bromophenyl)morpholine; N-(4-溴苯基)吗啉; 4-(4-溴苯基)吗啉

Database IDs

• CAS Number: 30483-75-1
• MDL Number: MFCD04112483
• PubChem SID: 162043013; 24881356
• PubChem CID: 11622851

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6315293
• LogD (pH = 7.4): 2.6315417
• Log P: 2.631542
• Molar Refractivity: 57.1839 cm^3
• Polarizability: 21.581423 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-118 °C(lit.); 114-118°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H12BrNO

DETAILS

Sigma Aldrich - 591777

Packaging
5, 25 g in glass bottle