cycloheptanecarbonitrile

• ChemBase ID: 146125
• Molecular Formular: C8H13N
• Molecular Mass: 123.19552
• Monoisotopic Mass: 123.10479942
• SMILES: C1CCCC(CC1)C#N
• Canonical SMILES: N#CC1CCCCCC1
• InChI: InChI=1S/C8H13N/c9-7-8-5-3-1-2-4-6-8/h8H,1-6H2
• InChIKey: UIZRDFICGGONJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cycloheptanecarbonitrile
• IUPAC Traditional name: cycloheptanecarbonitrile
• Synonyms: Cycloheptyl cyanide; Cycloheptanecarbonitrile; Cycloheptanecarbonitrile; Cycloheptyl cyanide; 环庚烷腈

Database IDs

• CAS Number: 32730-85-1
• EC Number: 251-180-4
• MDL Number: MFCD00004148
• PubChem SID: 24893210; 162240324
• PubChem CID: 96653

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.392674
• LogD (pH = 7.4): 2.392674
• Log P: 2.392674
• Molar Refractivity: 37.4262 cm^3
• Polarizability: 14.580796 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-86 °C/10 mmHg(lit.); 85-86°C/10mm
• Flash Point: 185 °F; 85 °C; 85°C(185°F)
• Density: 0.925; 0.925 g/mL at 25 °C(lit.)
• Refractive Index: 1.4640; n20/D 1.464(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-28-36; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: C7H13CN

DETAILS

Sigma Aldrich - C99752

Packaging
5 g in glass bottle