2-chloro-4-(morpholin-4-yl)benzoic acid

• ChemBase ID: 40581
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: c1(c(cc(N2CCOCC2)cc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1Cl)N1CCOCC1
• InChI: InChI=1S/C11H12ClNO3/c12-10-7-8(1-2-9(10)11(14)15)13-3-5-16-6-4-13/h1-2,7H,3-6H2,(H,14,15)
• InChIKey: AJCOZBPUPGTLME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(morpholin-4-yl)benzoic acid
• IUPAC Traditional name: 2-chloro-4-(morpholin-4-yl)benzoic acid
• Synonyms: 2-chloro-4-morpholinobenzoic acid; 2-Chloro-4-morpholinobenzenecarboxylic acid

Database IDs

• CAS Number: 175153-55-6
• MDL Number: MFCD03425732
• PubChem SID: 162045344
• PubChem CID: 2763555

CALCULATED PROPERTIES

• Acid pKa: 3.7215817
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34645802
• LogD (pH = 7.4): -1.1722338
• Log P: 2.1244168
• Molar Refractivity: 61.6221 cm^3
• Polarizability: 23.09062 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 192 °C; 188.5-192°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%