1-(bromomethyl)-3-isothiocyanatobenzene

• ChemBase ID: 136565
• Molecular Formular: C8H6BrNS
• Molecular Mass: 228.10894
• Monoisotopic Mass: 226.9404322
• SMILES: c1cc(cc(c1)N=C=S)CBr
• Canonical SMILES: S=C=Nc1cccc(c1)CBr
• InChI: InChI=1S/C8H6BrNS/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H,5H2
• InChIKey: OTUFZEMMKGWNCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3-isothiocyanatobenzene
• IUPAC Traditional name: 1-(bromomethyl)-3-isothiocyanatobenzene
• Synonyms: 3-Isothiocyanatobenzyl bromide; 3-(Bromomethyl)phenyl isothiocyanate; 3-异硫氰酸溴苄; 3-(溴甲基)异硫氰酸苯酯

Database IDs

• CAS Number: 155863-31-3
• MDL Number: MFCD08277002
• PubChem SID: 24865616; 162230835
• PubChem CID: 10263154

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: 20.487175 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: chloroform: soluble0.1 g/mL, clear, very faintly brownish-yellow
• Melting Point: 35-38 °C

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: ≥95.0%
• Empirical Formula (Hill Notation): C8H6BrNS

DETAILS

Sigma Aldrich - 40902

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