4-chloro-N-ethylaniline

• ChemBase ID: 78559
• Molecular Formular: C8H10ClN
• Molecular Mass: 155.6247
• Monoisotopic Mass: 155.05017701
• SMILES: Clc1ccc(cc1)NCC
• Canonical SMILES: CCNc1ccc(cc1)Cl
• InChI: InChI=1S/C8H10ClN/c1-2-10-8-5-3-7(9)4-6-8/h3-6,10H,2H2,1H3
• InChIKey: KLWDPIXDUVYHMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-ethylaniline
• IUPAC Traditional name: 4-chloro-N-ethylaniline
• Synonyms: N-ETHYL-P-CHLOROANILINE; N-(4-Chlorophenyl)ethylamine; 4-Chloro-N-ethylaniline, tech

Database IDs

• CAS Number: 13519-75-0
• MDL Number: MFCD00018594
• PubChem SID: 162043322
• PubChem CID: 587841

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.357946
• LogD (pH = 7.4): 2.4062247
• Log P: 2.4068766
• Molar Refractivity: 45.8052 cm^3
• Polarizability: 16.998446 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68°C/0.5mm
• Density: 1.12 g/ml

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Toxic (T)
• Risk Statements: R:25
• Safety Statements: S:28-36/37/39-45-53

DETAILS

MP Biomedicals - 05222807

MP Biomedicals Rare Chemical collection