3-bromo-2-methylprop-2-enenitrile

• ChemBase ID: 148684
• Molecular Formular: C4H4BrN
• Molecular Mass: 145.98526
• Monoisotopic Mass: 144.95271113
• SMILES: C/C(=C\Br)/C#N
• Canonical SMILES: C/C(=C\Br)/C#N
• InChI: InChI=1S/C4H4BrN/c1-4(2-5)3-6/h2H,1H3
• InChIKey: VAVDVRKEPBGVMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methylprop-2-enenitrile
• IUPAC Traditional name: 3-bromo-2-methylprop-2-enenitrile
• Synonyms: 3-Bromo-2-methylacrylonitrile, mixture of cis and trans; 3-溴-2-甲基丙烯腈，顺式和反式混合物

Database IDs

• CAS Number: 150163-13-6
• MDL Number: MFCD00010382
• PubChem SID: 24856675; 162242859
• PubChem CID: 6370992

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6350188
• LogD (pH = 7.4): 1.6350188
• Log P: 1.6350188
• Molar Refractivity: 28.2474 cm^3
• Polarizability: 10.565428 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 159.8 °F; 71 °C
• Density: 1.51 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.496(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-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 3276 6.1/PG 3

Product Information

• Purity: 98%
• Linear Formula: BrCH=C(CH3)CN

DETAILS

Sigma Aldrich - 275859

Packaging
1 g in glass bottle