2,6-dichlorobenzonitrile

• ChemBase ID: 89437
• Molecular Formular: C7H3Cl2N
• Molecular Mass: 172.01142
• Monoisotopic Mass: 170.96425446
• SMILES: N#Cc1c(cccc1Cl)Cl
• Canonical SMILES: N#Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
• InChIKey: YOYAIZYFCNQIRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichlorobenzonitrile
• IUPAC Traditional name: prefix D
• Synonyms: 2,6-DICHLOROBENZONITRILE; Dichlobanil; 2,6-Dichlorobenzonitrile; Dichlobenil; Dichlobenil; 2,6-Dichlorobenzonitrile 95%; 2,6-Dichlorobenzonitrile; 2,6-二氯苯腈; 敌草腈; 敌草腈; 2,6-二氯苯腈; 2,6-二氯苯甲腈

Database IDs

• CAS Number: 1194-65-6
• EC Number: 214-787-5
• MDL Number: MFCD00001781
• Beilstein Number: 1909167
• Merck Index: 143042
• PubChem SID: 162076317; 24868566; 24899215; 24893963; 24861816
• PubChem CID: 3031
• CHEBI ID: 943
• Chemspider ID: 2923
• KEGG ID: C11040
• Unique Ingredient Identifier: N42NR4196R
• Wikipedia Title: 2,6-Dichlorobenzonitrile

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0374312
• LogD (pH = 7.4): 3.0374312
• Log P: 3.0374312
• Molar Refractivity: 41.3892 cm^3
• Polarizability: 15.971223 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: insoluble in water
• Apperance: white crystalline powder
• Melting Point: 142-147 °C; 143-146 °C(lit.); 143-147°C; 143-147°C; 144.5 °C
• Boiling Point: 270°C; 270°C; 279 °C
• Flash Point: 126 °C
• Density: 1.31; 1.623 g/cm^3

Safety Information

• Storage Warning: Harmful
• RTECS: DI3500000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077; UN3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 21-51/53; R:21-58
• Safety Statements: 36/37-61; S:36/37-61
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H411
• GHS Precautionary statements: P273-P280; P280-P302+P352-P322-P312-P363-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥98.0% (AT); 97%; 98%
• Grade: analytical standard; PESTANAL®, analytical standard; purum
• Packaging: ampule of 1000 mg
• Linear Formula: Cl2C6H3CN

DETAILS

MP Biomedicals - 05210971

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D57558

Packaging
25 g in poly bottle

Sigma Aldrich - 45431

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