2-(3,4-dichlorophenyl)ethan-1-amine

• ChemBase ID: 9345
• Molecular Formular: C8H9Cl2N
• Molecular Mass: 190.06976
• Monoisotopic Mass: 189.01120465
• SMILES: c1(ccc(cc1Cl)CCN)Cl
• Canonical SMILES: NCCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H9Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3-4,11H2
• InChIKey: MQPUAVYKVIHUJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)ethanamine
• Synonyms: 3,4-Dichlorophenethylamine; 3,4-Dichlorophenethylamine; (3,4-Dichlorobenzyl)MethylaMine; 3,4-二氯苯乙胺

Database IDs

• CAS Number: 5635-67-6; 21581-45-3
• MDL Number: MFCD00060617
• PubChem SID: 24879864; 160972652
• PubChem CID: 217958

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.41236007
• LogD (pH = 7.4): 0.3173789
• Log P: 2.5957649
• Molar Refractivity: 48.896 cm^3
• Polarizability: 19.224382 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114°C/1mm; 280 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.268 g/mL at 25 °C(lit.); 1.28
• Refractive Index: n20/D 1.567(lit.)

Safety Information

• Storage Warning: IRRITANT
• 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%; 98%
• Linear Formula: Cl2C6H3CH2CH2NH2

DETAILS

Sigma Aldrich - 560421

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