4-azidoaniline hydrochloride

• ChemBase ID: 148957
• Molecular Formular: C6H7ClN4
• Molecular Mass: 170.59958
• Monoisotopic Mass: 170.03592392
• SMILES: c1cc(ccc1N)N=[N+]=[N-].Cl
• Canonical SMILES: Nc1ccc(cc1)N=[N+]=[N-].Cl
• InChI: InChI=1S/C6H6N4.ClH/c7-5-1-3-6(4-2-5)9-10-8;/h1-4H,7H2;1H
• InChIKey: SDYAJRBHPPWHSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-azidoaniline hydrochloride
• IUPAC Traditional name: 4-azidoaniline hydrochloride
• Synonyms: 4-Aminophenyl azide hydrochloride; 4-Azidoaniline hydrochloride; 4-叠氮苯胺 盐酸盐; 4-叠氮苯胺 盐酸盐

Database IDs

• CAS Number: 91159-79-4
• MDL Number: MFCD00043274
• Beilstein Number: 7942921
• PubChem SID: 24847216; 162243127; 24862089
• PubChem CID: 16211210

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4497826
• LogD (pH = 7.4): 1.4506329
• Log P: 1.5646894
• Molar Refractivity: 41.046 cm^3
• Polarizability: 13.705121 Å^3
• Polar Surface Area: 55.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2926
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-23/24/25-36/37/38
• Safety Statements: 16-26-33-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• 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
• RID/ADR: UN 2926 4.1/PG 2

Product Information

• Purity: ≥98.0% (AT); 97%
• Linear Formula: N3C6H4NH2 · HCl

DETAILS

Sigma Aldrich - 359556

Packaging
1 g in glass bottle
250 mg in glass bottle

Sigma Aldrich - 11545

Other Notes
Versatile protein and peptide modifying agent for photoaffinity labeling1; Photoaffinity labeling of GTP-binding proteins2.