3-(dimethylamino)benzoic acid

• ChemBase ID: 104931
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: CN(C)c1cccc(c1)C(=O)O
• Canonical SMILES: CN(c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C9H11NO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
• InChIKey: NEGFNJRAUMCZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)benzoic acid
• IUPAC Traditional name: 3-(dimethylamino)benzoic acid
• Synonyms: 3-(Dimethylamino)benzoic acid; m-DIMETHYLAMINOBENZOIC ACID; 3-DIMETHYLAMINOBENZOIC ACID; 3-DIMETHYLAMINOBENZOIC ACID; m-DIMETHYLAMINOBENZOIC ACID; 3-Dimethylaminobenzoic acid; 3-(Dimethylamino)benzoic acid; 3-(二甲氨基)苯甲酸; 3-二甲基氨基苯甲酸

Database IDs

• CAS Number: 99-64-9
• EC Number: 202-775-2
• MDL Number: MFCD00002497
• Beilstein Number: 2208586
• PubChem SID: 24893298; 162093342
• PubChem CID: 66837

CALCULATED PROPERTIES

• Acid pKa: 4.916254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.895282
• LogD (pH = 7.4): -0.8516767
• Log P: 1.3518225
• Molar Refractivity: 47.7428 cm^3
• Polarizability: 17.477922 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150 °C(lit.); 148-153°C; 150-153 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• 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

Product Information

• Purity: ≥95.0% (T); ≥97% (HPLC); 95%; 97%; 98%
• Grade: technical
• Linear Formula: (CH3)2NC6H4CO2H

DETAILS

MP Biomedicals - 02157787

Purity: 97%

MP Biomedicals - 05215930

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D0787

包装
10, 25, 100, 500 g in glass bottle