heptanedinitrile

• ChemBase ID: 108563
• Molecular Formular: C7H10N2
• Molecular Mass: 122.1677
• Monoisotopic Mass: 122.08439833
• SMILES: N#CCCCCCC#N
• Canonical SMILES: N#CCCCCCC#N
• InChI: InChI=1S/C7H10N2/c8-6-4-2-1-3-5-7-9/h1-5H2
• InChIKey: LLEVMYXEJUDBTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptanedinitrile
• IUPAC Traditional name: heptanedinitrile
• Synonyms: heptanedinitrile; Heptanedinitrile; Pentamethylene dicyanide; Pimelonitrile; 1,5-Dicyanopentane; Pimelonitrile; 1,5-DICYANOPENTANE; 五亚甲基二氰; 庚二腈; 庚烷二腈; 1,5-二氰基戊烷; 庚二腈

Database IDs

• CAS Number: 646-20-8
• EC Number: 211-469-8
• MDL Number: MFCD00001980
• Beilstein Number: 1742138
• PubChem SID: 162094693; 24894167; 24887552
• PubChem CID: 12590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0511208
• LogD (pH = 7.4): 1.0511208
• Log P: 1.0511208
• Molar Refractivity: 35.2986 cm^3
• Polarizability: 13.307462 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 175-176 °C/14 mmHg(lit.)
• Flash Point: 112 °C; 233.6 °F
• Density: 0.951 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.441(lit.); n20/D 1.442
• Hydrophobicity(logP): 0.105

Safety Information

• RTECS: MI9020000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• UN Number: 3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22; R:36/37/38
• Safety Statements: 36/37; S:20-25-26-37/39
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H332
• GHS Precautionary statements: P280-P301 + 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: ≥97.0% (GC); 95%; 95+%; 98%
• Grade: purum
• Linear Formula: NC(CH2)5CN

DETAILS

Sigma Aldrich - D79004

Packaging
100 mL in glass bottle