4-bromobutanenitrile

• ChemBase ID: 106736
• Molecular Formular: C4H6BrN
• Molecular Mass: 148.00114
• Monoisotopic Mass: 146.9683612
• SMILES: BrCCCC#N
• Canonical SMILES: BrCCCC#N
• InChI: InChI=1S/C4H6BrN/c5-3-1-2-4-6/h1-3H2
• InChIKey: CQPGDDAKTTWVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobutanenitrile
• IUPAC Traditional name: butanenitrile, 4-bromo-
• Synonyms: 4-BROMOBUTYRONITRILE; 4-Bromobutyronitrile; 1-Bromo-3-cyanopropane; 4-溴丁腈

Database IDs

• CAS Number: 5332-06-9
• EC Number: 226-236-6
• MDL Number: MFCD00001971
• Beilstein Number: 956577
• PubChem SID: 24891885; 162087317
• PubChem CID: 21412

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0831162
• LogD (pH = 7.4): 1.0831162
• Log P: 1.0831162
• Molar Refractivity: 28.8141 cm^3
• Polarizability: 10.808219 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-101°C; 204-206°C; 205 °C(lit.)
• Flash Point: 103 °C; 103°C(217°F); 217.4 °F
• Density: 1.489 g/ml; 1.489 g/mL at 25 °C(lit.); 1.491
• Refractive Index: 1.4780; n20/D 1.478(lit.)

Safety Information

• RTECS: ET8925000
• European Hazard Symbols: Toxic (T); 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; 20/21/22-36/38; R:25
• Safety Statements: 26-36/37; 36/37; S:28-36/37/39-45-53
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H311-H302-H332-H315-H319
• GHS Precautionary statements: P280; P280H-P305+P351+P338-P309-P310
• 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%
• Linear Formula: Br(CH2)3CN

DETAILS

MP Biomedicals - 05201248

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B59802

Packaging
5, 25 g in glass bottle