4-(morpholin-4-yl)benzoic acid

• ChemBase ID: 12726
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: N1(c2ccc(C(=O)O)cc2)CCOCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C11H13NO3/c13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12/h1-4H,5-8H2,(H,13,14)
• InChIKey: XVAJKPNTGSKZSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(morpholin-4-yl)benzoic acid
• IUPAC Traditional name: 4-(morpholin-4-yl)benzoic acid
• Synonyms: 4-morpholinobenzoic acid; 4-Morpholin-4-ylbenzoic acid; 4-Morpholinobenzoic acid; 4-(4-Morpholinyl)benzoic acid; 4-(morpholin-4-yl)benzoic acid; 4-Morpholinobenzenecarboxylic acid; 4-吗啉苯甲酸; 4-(4-吗啉基)苯甲酸

Database IDs

• CAS Number: 7470-38-4
• MDL Number: MFCD00588379
• PubChem SID: 160976033
• PubChem CID: 345278

CALCULATED PROPERTIES

• Acid pKa: 4.705341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6618729
• LogD (pH = 7.4): -1.1158828
• Log P: 1.5203722
• Molar Refractivity: 56.8173 cm^3
• Polarizability: 21.14554 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280 °C; 278-280°C; 279 - 281°C; 284-289 °C; 285-288°C
• Partition Coefficient: 1.064
• Hydrophobicity(logP): 1.9

Safety Information

• Storage Warning: IRRITANT; Irritant; Moisture & Light Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C11H13NO3

DETAILS

Sigma Aldrich - 695432

Packaging
5 g in glass bottle