3-(4-azidophenyl)propanoic acid

• ChemBase ID: 141505
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c1cc(ccc1CCC(=O)O)N=[N+]=[N-]
• Canonical SMILES: OC(=O)CCc1ccc(cc1)N=[N+]=[N-]
• InChI: InChI=1S/C9H9N3O2/c10-12-11-8-4-1-7(2-5-8)3-6-9(13)14/h1-2,4-5H,3,6H2,(H,13,14)
• InChIKey: RZYXFEOBOVVBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-azidophenyl)propanoic acid
• IUPAC Traditional name: 3-(4-azidophenyl)propanoic acid
• Synonyms: 3-(4-Azidophenyl)propionic acid; 3-(4-叠氮苯基)丙酸

Database IDs

• CAS Number: 103489-31-2
• MDL Number: MFCD00798799
• Beilstein Number: 4424312
• PubChem SID: 162235739
• PubChem CID: 13581612

CALCULATED PROPERTIES

• Acid pKa: 3.7785895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6390096
• LogD (pH = 7.4): -0.9101976
• Log P: 2.4759324
• Molar Refractivity: 52.2542 cm^3
• Polarizability: 18.640615 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Explosive (E)
• German water hazard class: 3
• Risk Statements: 2-11-36/37/38
• Safety Statements: 26-35
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (T)
• Empirical Formula (Hill Notation): C9H9N3O2