1-bromo-2-isothiocyanatoethane

• ChemBase ID: 8436
• Molecular Formular: C3H4BrNS
• Molecular Mass: 166.03956
• Monoisotopic Mass: 164.92478213
• SMILES: C(CN=C=S)Br
• Canonical SMILES: BrCCN=C=S
• InChI: InChI=1S/C3H4BrNS/c4-1-2-5-3-6/h1-2H2
• InChIKey: SGJVENMTWFTZOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-isothiocyanatoethane
• IUPAC Traditional name: 1-bromo-2-isothiocyanatoethane
• Synonyms: 2-Bromoethyl isothiocyanate; 2-Bromoethyl isothiocyanate; 2-溴乙基 硫代异氰酸酯

Database IDs

• CAS Number: 1483-41-6
• EC Number: 000-000-0
• MDL Number: MFCD00060415
• Beilstein Number: 1098616
• PubChem SID: 160971743
• PubChem CID: 137026

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9196352
• LogD (pH = 7.4): 1.9196352
• Log P: 1.9196352
• Molar Refractivity: 33.6559 cm^3
• Polarizability: 12.902672 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-108°C
• Boiling Point: 102-108°C; 102-108°C/15mm; 102-108°C/15mm
• Density: 1.65; 1.650
• Refractive Index: 1.5980

Safety Information

• Storage Warning: Moisture Sensitive; TOXIC, CORROSIVE
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%