2-(2,6-dichlorophenyl)ethan-1-amine

• ChemBase ID: 9347
• Molecular Formular: C8H9Cl2N
• Molecular Mass: 190.06976
• Monoisotopic Mass: 189.01120465
• SMILES: c1c(c(c(cc1)Cl)CCN)Cl
• Canonical SMILES: NCCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C8H9Cl2N/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4-5,11H2
• InChIKey: ACIMQXSSGMWVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-dichlorophenyl)ethan-1-amine
• IUPAC Traditional name: 2-(2,6-dichlorophenyl)ethanamine
• Synonyms: 2,6-Dichlorophenethylamine; 2,6-Dichlorophenethylamine; 2-(2,6-dichlorophenyl)ethan-1-amine; 2,6-二氯苯乙胺

Database IDs

• CAS Number: 14573-23-0
• MDL Number: MFCD00060612
• PubChem SID: 160972654; 24879863
• PubChem CID: 2734101

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.40304792
• LogD (pH = 7.4): 0.43712732
• Log P: 2.5957649
• Molar Refractivity: 48.896 cm^3
• Polarizability: 19.199385 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-129 °C/52.5 mmHg(lit.); 90°C/1mm
• Flash Point: 110 °C; 230 °F
• Density: 1.28; 1.307 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5690(lit.)
• Hydrophobicity(logP): 2.859

Safety Information

• Storage Warning: IRRITANT, CORROSIVE
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 99%
• Linear Formula: Cl2C6H3CH2CH2NH2

DETAILS

Sigma Aldrich - 560413

Caution
Absorbs CO2 from air
Packaging
1, 5 g in glass bottle