1-(bromomethyl)-4-isothiocyanatobenzene

• ChemBase ID: 144504
• Molecular Formular: C8H6BrNS
• Molecular Mass: 228.10894
• Monoisotopic Mass: 226.9404322
• SMILES: c1cc(ccc1CBr)N=C=S
• Canonical SMILES: BrCc1ccc(cc1)N=C=S
• InChI: InChI=1S/C8H6BrNS/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H,5H2
• InChIKey: NSQGUALFBVTBHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-isothiocyanatobenzene
• IUPAC Traditional name: 1-(bromomethyl)-4-isothiocyanatobenzene
• Synonyms: 4-Isothiocyanatobenzyl bromide; 4-(Bromomethyl)phenyl isothiocyanate; 4-异硫氰酸溴苄; 4-(溴甲基)异硫氰酸苯酯

Database IDs

• CAS Number: 155863-32-4
• MDL Number: MFCD08702661
• PubChem SID: 24885774; 162238718
• PubChem CID: 10242862

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.767807
• LogD (pH = 7.4): 3.7678084
• Log P: 3.7678084
• Molar Refractivity: 55.9713 cm^3
• Polarizability: 20.487131 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38-42
• Safety Statements: 22-26-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H334-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C8H6BrNS

DETAILS

Sigma Aldrich - 68357

Application
Hetero-bifunctional linker specially for the quaternisation of pyridyl-nitrogen in order to introduce an amine or thiol reactive group. Synthetic building block for the preparation of fluorescent labels1
Packaging
1 g in glass bottle