3,4-dichloroaniline

• ChemBase ID: 69650
• Molecular Formular: C6H5Cl2N
• Molecular Mass: 162.0166
• Monoisotopic Mass: 160.97990453
• SMILES: Nc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
• InChIKey: SDYWXFYBZPNOFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloroaniline
• IUPAC Traditional name: 3,4-dichloroaniline
• Synonyms: 3,4-Dichlorobenzenamine; 3,4-Dichlorophenylamine; 4,5-Dichloroaniline; 4-Amino-1,2-dichlorobenzene; DCA; LY 004892; NSC 247; m,p-Dichloroaniline; 3,4-Dichloroaniline; 3,4-Dichloroaniline; 3,4-二氯苯胺

Database IDs

• CAS Number: 95-76-1
• EC Number: 202-448-4
• MDL Number: MFCD00007768
• Beilstein Number: 636837
• Merck Index: 143054
• PubChem SID: 162035376; 24867396; 24861965; 24861773
• PubChem CID: 7257

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3515804
• LogD (pH = 7.4): 2.3523989
• Log P: 2.3524091
• Molar Refractivity: 40.368 cm^3
• Polarizability: 15.256393 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71 °C(lit.); 69-73°C; 70-73°C; 71°C
• Boiling Point: 272 °C(lit.); 272°C; 272°C
• Flash Point: 135 °C; 135°C; 135°C(275°F); 275 °F

Safety Information

• Storage Warning: IRRITANT; Toxic/Corrosive/Light Sensitive/Keep Cold
• RTECS: BX2625000
• 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: 23/24/25-41-43-50/53; R:22-36
• Safety Statements: 26-36/37/39-45-60-61; S:26-36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H317-H318-H331-H410; H310-H330-H302-H317-H318-H400-H410
• GHS Precautionary statements: P260-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A; P261-P273-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3442 6.1/PG 2

Product Information

• Purity: ≥97.0% (GC); 95+%; 98%
• Grade: PESTANAL®, analytical standard; technical
• Linear Formula: Cl2C6H3NH2

DETAILS

MP Biomedicals - 05205143

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 437778

Packaging
1 kg in glass bottle
5, 250 g in glass bottle

Sigma Aldrich - 35827

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