azocane

• ChemBase ID: 126006
• Molecular Formular: C7H15N
• Molecular Mass: 113.2007
• Monoisotopic Mass: 113.12044949
• SMILES: N1CCCCCCC1
• Canonical SMILES: C1CCCCNCC1
• InChI: InChI=1S/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2
• InChIKey: QXNDZONIWRINJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azocane
• IUPAC Traditional name: heptamethyleneimine
• Synonyms: Azacyclooctane; Heptamethyleneimine; Octahydroazocine; Perhydroazocine; Azocane; Heptamethyleneimine; 氮杂环辛烷; 环庚亚胺; 七甲亚胺

Database IDs

• CAS Number: 1121-92-2
• EC Number: 214-342-5
• MDL Number: MFCD00003270
• Beilstein Number: 102615
• PubChem SID: 24895155; 162220349
• PubChem CID: 14276
• CHEBI ID: 38792
• Chemspider ID: 13638
• Wikipedia Title: Azocane

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.6906021
• LogD (pH = 7.4): -1.420931
• Log P: 1.546625
• Molar Refractivity: 36.0374 cm^3
• Polarizability: 14.445701 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 51-53 °C (15 mmHg); 51-53 °C/15 mmHg(lit.)
• Flash Point: 29 °C; 84.2 °F
• Density: 0.896 g/mL; 0.896 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.471(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H15N

DETAILS

Sigma Aldrich - H2155

Packaging
1, 10 g in glass bottle