methyl 2-chloro-4-(pyrrolidin-1-yl)benzoate

• ChemBase ID: 40577
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: c1(c(cc(N2CCCC2)cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)N1CCCC1
• InChI: InChI=1S/C12H14ClNO2/c1-16-12(15)10-5-4-9(8-11(10)13)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: CSBLQYDWEPLAOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4-(pyrrolidin-1-yl)benzoate
• IUPAC Traditional name: methyl 2-chloro-4-(pyrrolidin-1-yl)benzoate
• Synonyms: methyl 2-chloro-4-(1-pyrrolidinyl)benzenecarboxylate; Methyl 2-chloro-4-(1-pyrrolidinyl)-benzenecarboxylate

Database IDs

• CAS Number: 175153-38-5
• MDL Number: MFCD03844850
• PubChem SID: 162045340
• PubChem CID: 2763552

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0945778
• LogD (pH = 7.4): 3.0946083
• Log P: 3.0946088
• Molar Refractivity: 64.8577 cm^3
• Polarizability: 24.431541 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135 °C; 133-135°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%