N-cyclohexylcyclohexanamine; nitrous acid

• ChemBase ID: 110464
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: ON=O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.ON=O
• InChI: InChI=1S/C12H23N.HNO2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1-3/h11-13H,1-10H2;(H,2,3)
• InChIKey: ZFAKTZXUUNBLEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexylcyclohexanamine; nitrous acid; N-cyclohexylcyclohexanamine; azinic acid
• IUPAC Traditional name: azinic acid; dicha; dicha; nitrous acid
• Synonyms: Dicyclohexylammonium nitrite; Dicyclohexylamine nitrite; DICYCLOHEXYLAMINE NITRITE; 二环己胺亚硝酸盐; 亚硝酸二环己胺

Database IDs

• CAS Number: 3129-91-7
• EC Number: 221-515-9
• MDL Number: MFCD00013128
• Beilstein Number: 3711911
• PubChem SID: 24859102; 162096177
• PubChem CID: 241753

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.16547571
• LogD (pH = 7.4): 0.28951243
• Log P: 3.4056625
• Molar Refractivity: 56.7218 cm^3
• Polarizability: 22.937813 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-183 °C (dec.)(lit.)
• Vapor Pressure: 3.3 mmHg ( 25 °C)

Safety Information

• RTECS: HY4200000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2687
• German water hazard class: 1
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 20/22
• Safety Statements: 15-41
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H228-H302 + H332
• GHS Precautionary statements: P210
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2687 4.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: (C6H11)2NH · HNO2

DETAILS

MP Biomedicals - 05215126

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 317837

Packaging
100 g in glass bottle