2-bromo-2-(bromomethyl)pentanedinitrile

• ChemBase ID: 89349
• Molecular Formular: C6H6Br2N2
• Molecular Mass: 265.93324
• Monoisotopic Mass: 263.8897722
• SMILES: N#CC(CCC#N)(CBr)Br
• Canonical SMILES: N#CCCC(C#N)(CBr)Br
• InChI: InChI=1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2
• InChIKey: DHVLDKHFGIVEIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-(bromomethyl)pentanedinitrile
• IUPAC Traditional name: methyldibromo glutaronitrile; 2-bromo-2-(bromomethyl)pentanedinitrile
• Synonyms: 1,2-Dibromo-2,4-dicyanobutane; 1,2-Dibromo-2,4-dicyanobutane; 1-Bromo-1-(bromomethyl)-1,3-propanedicarbonitrile; 2-Bromo-2-(bromomethyl)glutaronitrile; Methyldibromoglutaronitrile; 1,2-Dibromo-2,4-dicyanobutane; 1,2-二溴-2,4-二氰基丁烷; 1,2-二溴-2,4-二氰丁烷; 1-溴-1-(溴甲基)-1,3-丙烷二甲腈; 2-溴-2-(溴甲基)戊二腈; 甲基二溴戊二腈

Database IDs

• CAS Number: 35691-65-7
• EC Number: 252-681-0
• MDL Number: MFCD00072483
• Beilstein Number: 1930600
• Merck Index: 143021
• PubChem SID: 162076229
• PubChem CID: 61948

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7569476
• LogD (pH = 7.4): 1.7569476
• Log P: 1.7569476
• Molar Refractivity: 45.9148 cm^3
• Polarizability: 17.430092 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52°C; 51-55 °C

Safety Information

• RTECS: MA5599000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3261; UN3077
• German water hazard class: 2
• Hazard Class: 8; 9
• Packing Group: 3; III
• Risk Statements: 22-34; 22-37/38-41-43-50
• Safety Statements: 24-26-37/39-57; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H317-H335-H318-H400; H302-H314
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Grade: analytical standard, for environmental analysis
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C6H6Br2N2