4-(methylamino)benzoic acid

• ChemBase ID: 87218
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: N(c1ccc(cc1)C(=O)O)C
• Canonical SMILES: CNc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
• InChIKey: ZVIDMSBTYRSMAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylamino)benzoic acid
• IUPAC Traditional name: N-methyl-4-aminobenzoate
• Synonyms: 4-(Methylamino)benzoic acid; p-(METHYLAMINO)BENZOIC ACID; 4-(Methylamino)benzoic acid 98%; 4-(N-Methylamino)benzoic Acid; N-Methyl-4-aminobenzoic Acid; NSC 102506; 4-(Methylamino)benzoic Acid; 4-甲氨基苯甲酸; 4-(甲基氨基)苯甲酸

Database IDs

• CAS Number: 10541-83-0
• EC Number: 234-121-7
• MDL Number: MFCD00002535
• Beilstein Number: 2082805
• PubChem SID: 24847296; 162074334
• PubChem CID: 66345

CALCULATED PROPERTIES

• Acid pKa: 4.7997713
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.25820976
• LogD (pH = 7.4): -1.5085354
• Log P: 0.9293773
• Molar Refractivity: 43.508 cm^3
• Polarizability: 15.641544 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C; 160-162 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43; 36/37/38
• Safety Statements: 26-37; 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3NHC6H4CO2H

DETAILS

MP Biomedicals - 05210500

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 119695

Packaging
10, 50 g in poly bottle