6-bromohexanenitrile

• ChemBase ID: 110268
• Molecular Formular: C6H10BrN
• Molecular Mass: 176.0543
• Monoisotopic Mass: 174.99966133
• SMILES: C(CCC#N)CCBr
• Canonical SMILES: BrCCCCCC#N
• InChI: InChI=1S/C6H10BrN/c7-5-3-1-2-4-6-8/h1-5H2
• InChIKey: PHOSWLARCIBBJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromohexanenitrile
• IUPAC Traditional name: 6-bromohexanenitrile
• Synonyms: 6-Bromohexanenitrile; 6-Bromohexanenitrile; 6-Bromocapronitrile; 6-Bromohexanonitrile; 6-BROMOHEXANENITRILE; 6-BROMOCAPRONITRILE; 6-溴己腈

Database IDs

• CAS Number: 6621-59-6
• EC Number: 229-570-0
• MDL Number: MFCD00013834
• Beilstein Number: 1744172
• PubChem SID: 24864440; 162095596
• PubChem CID: 81093

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9722534
• LogD (pH = 7.4): 1.9722534
• Log P: 1.9722534
• Molar Refractivity: 38.0161 cm^3
• Polarizability: 14.388931 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 134 °C/13 mmHg(lit.); 134-135°C/15mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.328; 1.328 g/mL at 25 °C(lit.)
• Refractive Index: 1.4775; n20/D 1.477(lit.)

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%
• Linear Formula: Br(CH2)5CN

DETAILS

MP Biomedicals - 05214350

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 392278

Packaging
5, 25 mL in glass bottle