3-formamido-4-hydroxybenzoic acid

• ChemBase ID: 296755
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: c1cc(c(cc1C(=O)O)NC=O)O
• Canonical SMILES: O=CNc1cc(ccc1O)C(=O)O
• InChI: InChI=1S/C8H7NO4/c10-4-9-6-3-5(8(12)13)1-2-7(6)11/h1-4,11H,(H,9,10)(H,12,13)
• InChIKey: OGVQNMUUNMMAMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formamido-4-hydroxybenzoic acid
• IUPAC Traditional name: 3-formamido-4-hydroxybenzoic acid
• Synonyms: 3-Formamido-4-hydroxybenzoic acid; 3-(甲酸胺)-4-羟基苯甲酸

Database IDs

• CAS Number: 15026-75-2
• MDL Number: MFCD17015025
• PubChem SID: 180682286
• PubChem CID: 54149635

CALCULATED PROPERTIES

• Acid pKa: 4.2354717
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7690275
• LogD (pH = 7.4): -2.5037186
• Log P: 0.51627505
• Molar Refractivity: 45.6676 cm^3
• Polarizability: 16.417383 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 253°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%