2-chloro-4-(pyrrolidin-1-yl)benzoic acid

• ChemBase ID: 40578
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: c1(c(cc(N2CCCC2)cc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1Cl)N1CCCC1
• InChI: InChI=1S/C11H12ClNO2/c12-10-7-8(13-5-1-2-6-13)3-4-9(10)11(14)15/h3-4,7H,1-2,5-6H2,(H,14,15)
• InChIKey: QMZLYZCZDQIOIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(pyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 2-chloro-4-(pyrrolidin-1-yl)benzoic acid
• Synonyms: 2-Chloro-4-(1-pyrrolidinyl)benzenecarboxylic acid

Database IDs

• CAS Number: 192513-60-3
• MDL Number: MFCD03001210
• PubChem SID: 162045341
• PubChem CID: 2763553

CALCULATED PROPERTIES

• Acid pKa: 3.7399614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97685784
• LogD (pH = 7.4): -0.54522043
• Log P: 2.7487147
• Molar Refractivity: 60.0886 cm^3
• Polarizability: 22.353983 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234 °C; 232-234°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%