5-bromopentanenitrile

• ChemBase ID: 8568
• Molecular Formular: C5H8BrN
• Molecular Mass: 162.02772
• Monoisotopic Mass: 160.98401126
• SMILES: N#CCCCCBr
• Canonical SMILES: BrCCCCC#N
• InChI: InChI=1S/C5H8BrN/c6-4-2-1-3-5-7/h1-4H2
• InChIKey: NWWWGAKVHCSAEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopentanenitrile
• IUPAC Traditional name: 5-bromopentanenitrile
• Synonyms: 5-Bromovaleronitrile; 5-Bromovaleronitrile; 5-Bromopentanonitrile; 5-溴戊腈

Database IDs

• CAS Number: 5414-21-1
• EC Number: 226-505-8
• MDL Number: MFCD00001976
• Beilstein Number: 1742080
• PubChem SID: 24851241; 24891939; 160971875
• PubChem CID: 79435

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5276848
• LogD (pH = 7.4): 1.5276848
• Log P: 1.5276848
• Molar Refractivity: 33.4151 cm^3
• Polarizability: 12.592899 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-111°C/12mm; 120-122°C/30mm
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.388; 1.388 g/mL at 25 °C(lit.)
• Refractive Index: 1.4780; n20/D 1.478; n20/D 1.478(lit.)

Safety Information

• Storage Warning: TOXIC
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3276; UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 20/21/22-36/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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: ≥97.0% (GC); 98%; 98+%
• Grade: purum
• Linear Formula: Br(CH2)4CN

DETAILS

Sigma Aldrich - B83207

Packaging
1, 10, 25 g in glass bottle