methyl 3-(morpholin-4-yl)benzoate

• ChemBase ID: 142398
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: COC(=O)c1cccc(c1)N1CCOCC1
• Canonical SMILES: COC(=O)c1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C12H15NO3/c1-15-12(14)10-3-2-4-11(9-10)13-5-7-16-8-6-13/h2-4,9H,5-8H2,1H3
• InChIKey: UZHOTUXOPYLESN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(morpholin-4-yl)benzoate
• IUPAC Traditional name: methyl 3-(morpholin-4-yl)benzoate
• Synonyms: 1-(3-Carbomethoxyphenyl)morpholine; Methyl 3-morpholinobenzoate; 1-(3-甲氧羰基苯基)吗啉; 3-吗啉苯甲酸甲酯

Database IDs

• MDL Number: MFCD06740100
• PubChem SID: 162236628
• PubChem CID: 7148402

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.866265
• LogD (pH = 7.4): 1.8662661
• Log P: 1.8662661
• Molar Refractivity: 61.5864 cm^3
• Polarizability: 23.227673 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-46 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H15NO3

DETAILS

Sigma Aldrich - 654701

Packaging
1, 5 g in glass bottle