dodecanenitrile

• ChemBase ID: 109050
• Molecular Formular: C12H23N
• Molecular Mass: 181.31772
• Monoisotopic Mass: 181.18304974
• SMILES: CCCCCCCCCCCC#N
• Canonical SMILES: CCCCCCCCCCCC#N
• InChI: InChI=1S/C12H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-11H2,1H3
• InChIKey: VXCUURYYWGCLIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecanenitrile
• IUPAC Traditional name: lauronitrile
• Synonyms: LAURONITRILE; Lauronitrile; Undecyl cyanide; Dodecanenitrile; Dodecanonitrile; dodecanenitrile; 十二腈; 月桂腈; 正十二腈; 月桂腈

Database IDs

• CAS Number: 2437-25-4
• EC Number: 219-440-1
• MDL Number: MFCD00001946
• Beilstein Number: 970348
• PubChem SID: 24900626; 162095681
• PubChem CID: 17092

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.536257
• LogD (pH = 7.4): 4.536257
• Log P: 4.536257
• Molar Refractivity: 57.6589 cm^3
• Polarizability: 22.701317 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 4°C
• Boiling Point: 198 °C/100 mmHg(lit.); 272-274°C
• Flash Point: 113 °C; 114°C(237°F); 235.4 °F
• Density: 0.827 g/mL at 25 °C(lit.); 0.830
• Refractive Index: 1.4360; n20/D 1.436(lit.)
• Hydrophobicity(logP): 4.896

Safety Information

• RTECS: JR2600000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 3276
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22; 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302-H312-H332
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A; P280
• 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: 95%; 98%; 99%
• Linear Formula: CH3(CH2)10CN

DETAILS

MP Biomedicals - 05209637

MP Biomedicals Rare Chemical collection

Sigma Aldrich - U1605

Packaging
25, 100 g in glass bottle