4-(dimethylamino)benzoic acid

• ChemBase ID: 6351
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: CN(C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CN(c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
• InChIKey: YDIYEOMDOWUDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)benzoic acid
• IUPAC Traditional name: 4-dimethylamino benzoic acid; 4-(dimethylamino)benzoic acid
• Synonyms: 4-(DIMETHYLAMINO)BENZOIC ACID; 4-(N,N-Dimethylamino)benzoic acid; 4-(Dimethylamino)benzoic acid; 4-Dimethylaminobenzoic acid; p-DIMETHYLAMINOBENZOIC ACID; 4-Dimethylaminobenzoic acid; 4-(二甲氨基)苯甲酸; 4-二甲氨基苯甲酸

Database IDs

• CAS Number: 619-84-1
• EC Number: 210-615-8
• MDL Number: MFCD00002537
• Beilstein Number: 386867
• Merck Index: 143232
• PubChem SID: 160969697; 24864358; 24856662; 24893426
• PubChem CID: 12092

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.7611666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8866028
• LogD (pH = 7.4): -0.8847573
• Log P: 1.6004946
• Molar Refractivity: 47.7428 cm^3
• Polarizability: 17.477201 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.51
• LOG S: -1.29
• Solubility (Water): 8.46e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 241-243 °C (dec.)(lit.); 241-243°C; ca 240°C dec.
• Flash Point: 170°C(338°F)

Safety Information

• RTECS: DG8735000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.0% (T); 90%; 98%; 98+%
• Grade: purum; technical grade
• Linear Formula: (CH3)2NC6H4CO2H

DETAILS

MP Biomedicals - 05205110

MP Biomedicals Rare Chemical collection

DrugBank - DB08748

Drug information: experimental

Sigma Aldrich - D139459

Packaging
25, 100 g in poly bottle

Sigma Aldrich - 275654

Packaging
25, 100 g in poly bottle