1-bromo-2-isocyanatoethane

• ChemBase ID: 150139
• Molecular Formular: C3H4BrNO
• Molecular Mass: 149.97396
• Monoisotopic Mass: 148.94762575
• SMILES: C(CBr)N=C=O
• Canonical SMILES: BrCCN=C=O
• InChI: InChI=1S/C3H4BrNO/c4-1-2-5-3-6/h1-2H2
• InChIKey: JLHTVZLEHOQZBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-isocyanatoethane
• IUPAC Traditional name: 1-bromo-2-isocyanatoethane
• Synonyms: 2-Bromoethyl isocyanate; 2-BROMOETHYL ISOCYANATE; 2-溴异氰酸乙酯

Database IDs

• CAS Number: 42865-19-0
• MDL Number: MFCD00191847
• PubChem SID: 162244301; 24871887
• PubChem CID: 4255957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8073656
• LogD (pH = 7.4): 0.8073656
• Log P: 0.8073656
• Molar Refractivity: 25.665 cm^3
• Polarizability: 9.817765 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 158 °C(lit.)
• Flash Point: 112 °C; 233.6 °F
• Density: 1.66 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.483(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2206 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Linear Formula: BrCH2CH2NCO

DETAILS

Sigma Aldrich - 483397

Packaging
5 g in glass bottle