2-bromopropanenitrile

• ChemBase ID: 147141
• Molecular Formular: C3H4BrN
• Molecular Mass: 133.97456
• Monoisotopic Mass: 132.95271113
• SMILES: CC(C#N)Br
• Canonical SMILES: CC(C#N)Br
• InChI: InChI=1S/C3H4BrN/c1-3(4)2-5/h3H,1H3
• InChIKey: PYNYHMRMZOGVML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopropanenitrile
• IUPAC Traditional name: 2-bromopropanenitrile
• Synonyms: 2-Bromopropionitrile; 2-溴丙腈

Database IDs

• CAS Number: 19481-82-4
• MDL Number: MFCD00010383
• PubChem SID: 24858680; 162241332
• PubChem CID: 140538

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1262065
• LogD (pH = 7.4): 1.1262065
• Log P: 1.1262065
• Molar Refractivity: 23.8536 cm^3
• Polarizability: 9.047457 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-69 °C/50 mmHg(lit.)
• Flash Point: 136.4 °F; 58 °C
• Density: 1.55 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.461(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-28-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-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 1993 3/PG 3

Product Information

• Purity: 97%
• Impurities: <3% 2-bromopropionamide
• Linear Formula: CH3CH(Br)CN

DETAILS

Sigma Aldrich - 308609

Packaging
5 g in glass bottle