2-(2,4-dichlorophenyl)ethan-1-amine

• ChemBase ID: 9346
• Molecular Formular: C8H9Cl2N
• Molecular Mass: 190.06976
• Monoisotopic Mass: 189.01120465
• SMILES: C(CN)c1c(Cl)cc(cc1)Cl
• Canonical SMILES: NCCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H9Cl2N/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3-4,11H2
• InChIKey: VHJKDOLGYMULOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenyl)ethan-1-amine
• IUPAC Traditional name: 2-(2,4-dichlorophenyl)ethanamine
• Synonyms: 2,4-Dichlorophenethylamine; (2,4-Dichlorobenzyl)methylamine; 2-(2,4-Dichlorophenyl)ethanamine; 2,4-Dichlorophenethylamine; 2,4-二氯苯乙胺

Database IDs

• CAS Number: 5013-77-4; 52516-13-9
• MDL Number: MFCD00060611
• PubChem SID: 24861922; 160972653
• PubChem CID: 142938

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4082902
• LogD (pH = 7.4): 0.37354144
• Log P: 2.5957649
• Molar Refractivity: 48.896 cm^3
• Polarizability: 19.196634 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-76 °C/0.04 mmHg(lit.); 75-76°C/0.04mm
• Flash Point: 113 °C; 235.4 °F
• Density: 1.26; 1.26 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.565(lit.)

Safety Information

• Storage Warning: IRRITANT, CORROSIVE
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• 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

• Purity: 97%; 98%
• Linear Formula: Cl2C6H3CH2CH2NH2

DETAILS

Sigma Aldrich - 357502

Packaging
10, 50 g in glass bottle