4-(pyrrolidin-1-yl)benzoic acid

• ChemBase ID: 17464
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N1(c2ccc(C(=O)O)cc2)CCCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C11H13NO2/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-12/h3-6H,1-2,7-8H2,(H,13,14)
• InChIKey: KPCBFFYRSJPCJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)benzoic acid
• Synonyms: 4-(1-Pyrrolidinyl)benzenecarboxylic acid; 4-pyrrolidin-1-ylbenzoic acid; 4-(1-pyrrolidinyl)benzoic acid; 4-(1-Pyrrolidinyl)benzoic acid; 1-(4-Carboxyphenyl)pyrrolidine; 4-(Pyrrolidin-1-yl)benzoic acid; 4-(1-吡咯烷基)苯甲酸

Database IDs

• CAS Number: 22090-27-3
• MDL Number: MFCD01631241
• PubChem SID: 160980771
• PubChem CID: 2795515

CALCULATED PROPERTIES

• Acid pKa: 4.769248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2831268
• LogD (pH = 7.4): -0.4859511
• Log P: 1.981666
• Molar Refractivity: 55.2838 cm^3
• Polarizability: 20.42966 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262-296 °C (D); 270 (dec) °C
• Hydrophobicity(logP): 2.879

Safety Information

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

Product Information

• Purity: >95%; 95%; 97%
• Empirical Formula (Hill Notation): C11H13NO2

DETAILS

Sigma Aldrich - 695440

Packaging
5 g in glass bottle