4-(diethylamino)benzoic acid

• ChemBase ID: 78385
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: OC(=O)c1ccc(cc1)N(CC)CC
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)O)CC
• InChI: InChI=1S/C11H15NO2/c1-3-12(4-2)10-7-5-9(6-8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14)
• InChIKey: LNYTUARMNSFFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethylamino)benzoic acid
• IUPAC Traditional name: 4-(diethylamino)benzoic acid
• Synonyms: 4-(N-N-Diethylamino)-Benzoic Acid; 4-(Diethylamino)benzoic acid; 4-(Diethylamino)benzoic acid; 4-Diethylaminobenzoic acid; 4-(Diethylamino)benzoic acid 99%; 对二乙胺苯甲酸; 4-二乙基氨基苯甲酸

Database IDs

• CAS Number: 5429-28-7
• EC Number: 226-582-8
• MDL Number: MFCD00002538
• Beilstein Number: 2211601
• PubChem SID: 162043154; 24854241
• PubChem CID: 79480

CALCULATED PROPERTIES

• Acid pKa: 4.9471574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5589539
• LogD (pH = 7.4): -0.17688748
• Log P: 2.0528204
• Molar Refractivity: 57.24 cm^3
• Polarizability: 21.154572 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-193 °C(lit.); 192-195°C; 192-195°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: (C2H5)2NC6H4CO2H

DETAILS

Sigma Aldrich - 237353

Packaging
5 g in glass bottle