2,5-dichloroaniline

• ChemBase ID: 89673
• Molecular Formular: C6H5Cl2N
• Molecular Mass: 162.0166
• Monoisotopic Mass: 160.97990453
• SMILES: Nc1c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C6H5Cl2N/c7-4-1-2-5(8)6(9)3-4/h1-3H,9H2
• InChIKey: AVYGCQXNNJPXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloroaniline
• IUPAC Traditional name: 2,5-dichloroaniline
• Synonyms: C.I. 37010; 2,5-Dichloroaniline; 2,5-DICHLOROANILINE; 2,5-Dichloroaniline 99%; 2,5-二氯苯胺

Database IDs

• CAS Number: 95-82-9
• EC Number: 202-455-2
• MDL Number: MFCD00007667
• Beilstein Number: 1447438
• PubChem SID: 24862382; 162076536; 24846562; 24861766
• PubChem CID: 7262

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3523011
• LogD (pH = 7.4): 2.352408
• Log P: 2.3524091
• Molar Refractivity: 40.368 cm^3
• Polarizability: 15.238125 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-50 °C(lit.); 47-50°C; 48-50 °C; 48-52°C
• Boiling Point: 244-251°C; 250-251°C; 251 °C(lit.)
• Flash Point: 139°C; 139°C(282°F)
• Auto Ignition Point: >374 °F
• Density: 1.54

Safety Information

• Storage Warning: Toxic/Light Sensitive/Keep Cold
• RTECS: BX2610000
• European Hazard Symbols: Nature polluting (N); Toxic (T); Harmful (Xn)
• 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; R:22
• Safety Statements: 28-36/37-45-60-61; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373-H400-H410; H301-H311-H331-H373-H410
• GHS Precautionary statements: P260-P301+P310-P361-P302+P352-P405-P501A; P261-P273-P280-P301 + P310-P311-P501
• RID/ADR: UN 3442 6.1/PG 2

Product Information

• Purity: ≥98.0% (HPLC); 98%; 99%
• Grade: PESTANAL®, analytical standard; technical
• Linear Formula: Cl2C6H3NH2

DETAILS

MP Biomedicals - 05214130

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 102024

Packaging
50 g in glass bottle

Sigma Aldrich - 36702

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

REFERENCES

• Nucleophilic displacement of the chloro-substituents has been carried out by heating with thiophenol in the presence of K₂CO₃ in NMP: J. Org. Chem., 56, 862 (1991).