2,6-dichloroaniline

• ChemBase ID: 9026
• Molecular Formular: C6H5Cl2N
• Molecular Mass: 162.0166
• Monoisotopic Mass: 160.97990453
• SMILES: c1ccc(c(c1Cl)N)Cl
• Canonical SMILES: Clc1cccc(c1N)Cl
• InChI: InChI=1S/C6H5Cl2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2
• InChIKey: JDMFXJULNGEPOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloroaniline
• IUPAC Traditional name: 2,6-dichloroaniline
• Synonyms: 2,6-Dichlorobenzenamine; 2,6-Dichlorophenylamine; 2,6-Dichloro-benzeneamine; 2,6-Dichloroaniline; 2,6-Dichloroaniline; 2,6-二氯苯胺

Database IDs

• CAS Number: 608-31-1
• EC Number: 210-160-5
• MDL Number: MFCD00007675
• Beilstein Number: 775084
• PubChem SID: 24861768; 160972333; 24862383; 24893942
• PubChem CID: 11846

CALCULATED PROPERTIES

• Acid pKa: 17.93075
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3523793
• LogD (pH = 7.4): 2.352409
• Log P: 2.3524091
• Molar Refractivity: 40.368 cm^3
• Polarizability: 15.245853 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanolo
• Apperance: White Low Melting Solid
• Melting Point: 34-36°C; 35-38°C; 36-38 °C; 36-38 °C(lit.); 37-40°C; 38-41°C
• Boiling Point: 228°C; 97°C/5mm
• Flash Point: 118 °C; 118°C(244°F); 244.4 °F
• Density: 1.28

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: IRRITANT, TOXIC; Toxic/Harmful/Irritant
• RTECS: CX9862655
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3442; UN3442
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23/24/25-33-50/53
• Safety Statements: 28-36/37-45-60-61
• TSCA Listed: true; 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373-H400-H410; H301-H311-H331-H373-H410; H311-H317-H330
• GHS Precautionary statements: P260-P280-P284-P310; P260-P301+P310-P361-P302+P352-P405-P501A; P261-P273-P280-P301 + P310-P311-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3442 6.1/PG 2

Product Information

• Purity: ≥98%; ≥98.0% (HPLC); 97%; 98%
• Grade: PESTANAL®, analytical standard; technical
• Linear Formula: Cl2C6H3NH2

DETAILS

MP Biomedicals - 05214132

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D55504

Packaging
25, 100, 500 g in glass bottle

Sigma Aldrich - 36703

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH