N,N-diethyl-4-nitrosoaniline hydrochloride

• ChemBase ID: 139135
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: CCN(CC)c1ccc(cc1)N=O.Cl
• Canonical SMILES: CCN(c1ccc(cc1)N=O)CC.Cl
• InChI: InChI=1S/C10H14N2O.ClH/c1-3-12(4-2)10-7-5-9(11-13)6-8-10;/h5-8H,3-4H2,1-2H3;1H
• InChIKey: ISDMBGNFOOXQHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-nitrosoaniline hydrochloride
• IUPAC Traditional name: N,N-diethyl-4-nitrosoaniline hydrochloride
• Synonyms: N,N-Diethyl-4-nitrosoaniline hydrochloride

Database IDs

• CAS Number: 53743-85-4
• MDL Number: MFCD03701613
• PubChem SID: 24880519; 162233385
• PubChem CID: 16217244

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8673892
• LogD (pH = 7.4): 2.8725474
• Log P: 2.8726137
• Molar Refractivity: 55.5572 cm^3
• Polarizability: 19.832724 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C10H14N2O · HCl