1-azido-4-isothiocyanatobenzene

• ChemBase ID: 148647
• Molecular Formular: C7H4N4S
• Molecular Mass: 176.19846
• Monoisotopic Mass: 176.01566715
• SMILES: c1cc(ccc1N=C=S)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=Nc1ccc(cc1)N=C=S
• InChI: InChI=1S/C7H4N4S/c8-11-10-7-3-1-6(2-4-7)9-5-12/h1-4H
• InChIKey: XMPGXADJZXSISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azido-4-isothiocyanatobenzene
• IUPAC Traditional name: 1-azido-4-isothiocyanatobenzene
• Synonyms: 4-Azidophenyl isothiocyanate; 4-叠氮苯异硫氰酸酯

Database IDs

• CAS Number: 74261-65-7
• MDL Number: MFCD00042980
• Beilstein Number: 6391971
• PubChem SID: 24862090; 24847223; 162242822
• PubChem CID: 194577

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3013937
• LogD (pH = 7.4): 3.301395
• Log P: 3.4154406
• Molar Refractivity: 53.4085 cm^3
• Polarizability: 18.251282 Å^3
• Polar Surface Area: 41.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-68 °C(lit.); 66-68 °C

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-20/21/22-36/37/38-42
• Safety Statements: 22-26-36/37/39
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H312-H315-H317-H319-H332-H334-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338-P342 + 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 1325 4.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (CHN); 97%
• Linear Formula: N3C6H4NCS

DETAILS

Sigma Aldrich - 359564

包装
500 mg in glass bottle

Sigma Aldrich - 11555

Other Notes
Heterobifunctional crosslinking agent which forms a crosslink over a range of 10 Å and is expected to facilitate the investigation of hydrophobically interacting sites between proteins and membrane lipids1,2